N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide

C20H32N4OS — CID 111299141

IUPACN-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H32N4OS/c1-21-20(24(2)15-16-9-11-18(26-3)12-10-16)22-14-13-19(25)23-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyTWWIBMTXBXNHBI-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.25
Rot. Bonds7

About N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide

N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111299141) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111299141
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC NameN-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCCC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H32N4OS/c1-21-20(24(2)15-16-9-11-18(26-3)12-10-16)22-14-13-19(25)23-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyTWWIBMTXBXNHBI-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
CID 110951957
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
N-cyclopentyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 27099197
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
N-(1,1-dioxothiolan-3-yl)-3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111299181
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide (CID 111299141) is N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCCCC1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is TWWIBMTXBXNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-21-20(24(2)15-16-9-11-18(26-3)12-10-16)22-14-13-19(25)23-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide?
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 376.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111299141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).