4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane

C50H62BrN12O2PS3 — CID 158233010

About 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane

4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 158233010) has the molecular formula C50H62BrN12O2PS3 and a molecular weight of 1070.21 g/mol. Its IUPAC name is 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 158233010
• Molecular Formula: C50H62BrN12O2PS3
• Molecular Weight: 1070.21 g/mol
• Exact Mass: 1068.32
• IUPAC Name: 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N(C)C)CC2)cc1.CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(C#N)cc4)s3)cc2)CC1.N#Cc1ccc(C(=O)CBr)cc1.P
• InChI: InChI=1S/C24H26N6OS.C17H27N5S2.C9H6BrNO.H3P/c1-29(2)19-11-13-30(14-12-19)20-9-7-18(8-10-20)27-24-28-23(26)22(32-24)21(31)17-5-3-16(15-25)4-6-17;1-4-24-16(18)20-17(23)19-13-5-7-15(8-6-13)22-11-9-14(10-12-22)21(2)3;10-5-9(12)8-3-1-7(6-11)2-4-8;/h3-10,19H,11-14,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-4H,5H2;1H3
• InChIKey: GEPPWGGBKXHTRJ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 196.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.21
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The IUPAC name of 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 158233010) is 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane.

What is the SMILES notation for 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The canonical SMILES for 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N(C)C)CC2)cc1.CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(C#N)cc4)s3)cc2)CC1.N#Cc1ccc(C(=O)CBr)cc1.P.

What is the InChIKey of 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

The InChIKey is GEPPWGGBKXHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS.C17H27N5S2.C9H6BrNO.H3P/c1-29(2)19-11-13-30(14-12-19)20-9-7-18(8-10-20)27-24-28-23(26)22(32-24)21(31)17-5-3-16(15-25)4-6-17;1-4-24-16(18)20-17(23)19-13-5-7-15(8-6-13)22-11-9-14(10-12-22)21(2)3;10-5-9(12)8-3-1-7(6-11)2-4-8;/h3-10,19H,11-14,26H2,1-2H3,(H,27,28);5-8,14H,4,9-12H2,1-3H3,(H3,18,19,20,23);1-4H,5H2;1H3.

What are the key properties of 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane?

4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1070.21 g/mol, XLogP of 9.28, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 158233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).