1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C15H19ClN4O2S — CID 9121925

IUPAC1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN4O2S/c1-10-4-2-3-5-14(10)18-15(23)19-17-9-11-8-12(20(21)22)6-7-13(11)16/h6-10,14H,2-5H2,1H3,(H2,18,19,23)/b17-9-/t10-,14-/m0/s1
InChIKeyCVNTVECERCGWLQ-CUTXFRRPSA-N
MW354.86 g/mol
LogP3.62
Rot. Bonds4

About 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9121925) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9121925
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN4O2S/c1-10-4-2-3-5-14(10)18-15(23)19-17-9-11-8-12(20(21)22)6-7-13(11)16/h6-10,14H,2-5H2,1H3,(H2,18,19,23)/b17-9-/t10-,14-/m0/s1
InChIKeyCVNTVECERCGWLQ-CUTXFRRPSA-N
XLogP3.62
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea 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

1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 9122061
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135747807
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9121925) is 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is CVNTVECERCGWLQ-CUTXFRRPSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-10-4-2-3-5-14(10)18-15(23)19-17-9-11-8-12(20(21)22)6-7-13(11)16/h6-10,14H,2-5H2,1H3,(H2,18,19,23)/b17-9-/t10-,14-/m0/s1.
What are the key properties of 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 354.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9121925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).