N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

C20H32N4OS — CID 111677056

IUPACN-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H32N4OS/c1-16(26-18-11-7-4-8-12-18)15-24-20(21-2)23-14-13-22-19(25)17-9-5-3-6-10-17/h4,7-8,11-12,16-17H,3,5-6,9-10,13-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyZMTJBCHZAFLJIC-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.03
Rot. Bonds8

About N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111677056) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID111677056
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC NameN-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H32N4OS/c1-16(26-18-11-7-4-8-12-18)15-24-20(21-2)23-14-13-22-19(25)17-9-5-3-6-10-17/h4,7-8,11-12,16-17H,3,5-6,9-10,13-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyZMTJBCHZAFLJIC-UHFFFAOYSA-N
XLogP3.03
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906
N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111557014
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111357216
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111172740
2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111676777
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]cyclohexanecarboxamide
CID 111225319
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111496171

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (CID 111677056) is N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is C/N=C(/NCCNC(=O)C1CCCCC1)NCC(C)Sc1ccccc1.
What is the InChIKey of N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is ZMTJBCHZAFLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-16(26-18-11-7-4-8-12-18)15-24-20(21-2)23-14-13-22-19(25)17-9-5-3-6-10-17/h4,7-8,11-12,16-17H,3,5-6,9-10,13-15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 376.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 111677056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).