1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea

C14H20N4O2S — CID 8668645

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-10-6-2-3-7-11(10)15-14(21)17-16-12-8-4-5-9-13(12)18(19)20/h4-5,8-11,16H,2-3,6-7H2,1H3,(H2,15,17,21)/t10-,11-/m0/s1
InChIKeyQFDPSXRPWOUQJC-QWRGUYRKSA-N
MW308.41 g/mol
LogP2.96
Rot. Bonds4

About 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea (PubChem CID 8668645) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
PubChem CID8668645
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-10-6-2-3-7-11(10)15-14(21)17-16-12-8-4-5-9-13(12)18(19)20/h4-5,8-11,16H,2-3,6-7H2,1H3,(H2,15,17,21)/t10-,11-/m0/s1
InChIKeyQFDPSXRPWOUQJC-QWRGUYRKSA-N
XLogP2.96
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
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

1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 152620626
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(1R,2S)-2-methylcyclohexyl]-3-(pyridine-2-carbonylamino)thiourea
CID 8656598

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea (CID 8668645) is 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea?
The InChIKey is QFDPSXRPWOUQJC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-6-2-3-7-11(10)15-14(21)17-16-12-8-4-5-9-13(12)18(19)20/h4-5,8-11,16H,2-3,6-7H2,1H3,(H2,15,17,21)/t10-,11-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea has a molecular weight of 308.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 8668645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).