3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide

C17H23N3O4S — CID 54781777

IUPAC3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C17H23N3O4S/c1-24-15-11-13(20(22)23)8-9-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,18,19,21,25)
InChIKeyCOLMXBVJKDTYCG-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.78
Rot. Bonds6

About 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide

3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide (PubChem CID 54781777) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
PubChem CID54781777
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CCC1CCCCC1
InChIInChI=1S/C17H23N3O4S/c1-24-15-11-13(20(22)23)8-9-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,18,19,21,25)
InChIKeyCOLMXBVJKDTYCG-UHFFFAOYSA-N
XLogP3.78
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
CID 4934261
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methoxy-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029592
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17093667
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide (CID 54781777) is 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)CCC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide?
The InChIKey is COLMXBVJKDTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-24-15-11-13(20(22)23)8-9-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h8-9,11-12H,2-7,10H2,1H3,(H2,18,19,21,25).
What are the key properties of 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide?
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide has a molecular weight of 365.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide is sourced from PubChem (CID 54781777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).