N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

C21H32N4OS — CID 111557014

IUPACN-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H32N4OS/c1-22-20(24-15-14-23-19(26)17-8-4-2-5-9-17)25-16-21(12-13-21)27-18-10-6-3-7-11-18/h3,6-7,10-11,17H,2,4-5,8-9,12-16H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyLVMGMBGUZPSGTO-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.17
Rot. Bonds8

About N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111557014) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID111557014
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC NameN-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CCCCC1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H32N4OS/c1-22-20(24-15-14-23-19(26)17-8-4-2-5-9-17)25-16-21(12-13-21)27-18-10-6-3-7-11-18/h3,6-7,10-11,17H,2,4-5,8-9,12-16H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyLVMGMBGUZPSGTO-UHFFFAOYSA-N
XLogP3.17
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.17
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'}

Analyze N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557261
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
N-[(1-phenylsulfanylcyclopropyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119323172
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111557155
3-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119782888

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (CID 111557014) is N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is C/N=C(/NCCNC(=O)C1CCCCC1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is LVMGMBGUZPSGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-22-20(24-15-14-23-19(26)17-8-4-2-5-9-17)25-16-21(12-13-21)27-18-10-6-3-7-11-18/h3,6-7,10-11,17H,2,4-5,8-9,12-16H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 388.58 g/mol, XLogP of 3.17, 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-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 111557014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).