3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide

C20H28BrN5O2S — CID 57399554

IUPAC3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H27N5O2S.BrH/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18;/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24);1H
InChIKeyATMQKCOQMVDSGK-UHFFFAOYSA-N
MW482.45 g/mol
LogP5.04
Rot. Bonds8

About 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide

3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide (PubChem CID 57399554) has the molecular formula C20H28BrN5O2S and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide
PubChem CID57399554
Molecular FormulaC20H28BrN5O2S
Molecular Weight482.45 g/mol
Exact Mass481.11
IUPAC Name3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H27N5O2S.BrH/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18;/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24);1H
InChIKeyATMQKCOQMVDSGK-UHFFFAOYSA-N
XLogP5.04
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide (CID 57399554) is 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide is Br.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide?
The InChIKey is ATMQKCOQMVDSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.BrH/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18;/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24);1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide?
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide has a molecular weight of 482.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide is sourced from PubChem (CID 57399554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).