N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide

C14H17N3O3S — CID 3335172

IUPACN-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C14H17N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h6-10H,1-5H2,(H2,15,16,18,21)
InChIKeyUPEARDQXEGDSBM-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.99
Rot. Bonds3

About N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide

N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 3335172) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID3335172
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C14H17N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h6-10H,1-5H2,(H2,15,16,18,21)
InChIKeyUPEARDQXEGDSBM-UHFFFAOYSA-N
XLogP2.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
N-(5-nitro-2-pyridinyl)cyclohexanecarboxamide
CID 2931199

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (CID 3335172) is N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is UPEARDQXEGDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h6-10H,1-5H2,(H2,15,16,18,21).
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 307.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 3335172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).