3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate

C60H76N10O2S3 — CID 162004708

About 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate

3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate (PubChem CID 162004708) has the molecular formula C60H76N10O2S3 and a molecular weight of 1065.54 g/mol. Its IUPAC name is 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate
• PubChem CID: 162004708
• Molecular Formula: C60H76N10O2S3
• Molecular Weight: 1065.54 g/mol
• Exact Mass: 1064.53
• IUPAC Name: 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate
• SMILES: CN(C)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN(C)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1
• InChI: InChI=1S/C22H27N3S.C16H19N3O2.C16H23N3.C6H7NS2/c1-25(2)17-8-6-16(7-9-17)19-14-24-21-10-5-15(12-18(19)21)13-20(23)22-4-3-11-26-22;1-18(2)12-5-3-11(4-6-12)15-10-17-16-8-7-13(19(20)21)9-14(15)16;1-19(2)13-6-3-11(4-7-13)15-10-18-16-8-5-12(17)9-14(15)16;1-8-6(7)5-3-2-4-9-5/h3-5,10-12,14,16-17,23-24H,6-9,13H2,1-2H3;3,7-10,12,17H,4-6H2,1-2H3;5,8-11,13,18H,3-4,6-7,17H2,1-2H3;2-4,7H,1H3/b23-20-;;;7-6-
• InChIKey: YSRHQCXNRPDMNU-QLUZPBSZSA-N
• XLogP: 14.78
• TPSA: 173.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.54
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate?

The IUPAC name of 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate (CID 162004708) is 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate.

What is the SMILES notation for 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate?

The canonical SMILES for 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate is CN(C)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN(C)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C)CC3)c2c1)c1cccs1.[H]/N=C(\SC)c1cccs1.

What is the InChIKey of 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate?

The InChIKey is YSRHQCXNRPDMNU-QLUZPBSZSA-N. The full InChI is InChI=1S/C22H27N3S.C16H19N3O2.C16H23N3.C6H7NS2/c1-25(2)17-8-6-16(7-9-17)19-14-24-21-10-5-15(12-18(19)21)13-20(23)22-4-3-11-26-22;1-18(2)12-5-3-11(4-6-12)15-10-17-16-8-7-13(19(20)21)9-14(15)16;1-19(2)13-6-3-11(4-7-13)15-10-18-16-8-5-12(17)9-14(15)16;1-8-6(7)5-3-2-4-9-5/h3-5,10-12,14,16-17,23-24H,6-9,13H2,1-2H3;3,7-10,12,17H,4-6H2,1-2H3;5,8-11,13,18H,3-4,6-7,17H2,1-2H3;2-4,7H,1H3/b23-20-;;;7-6-.

What are the key properties of 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate?

3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate has a molecular weight of 1065.54 g/mol, XLogP of 14.78, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-amine;N,N-dimethyl-4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate is sourced from PubChem (CID 162004708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).