1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea

C15H21N3O2S — CID 8620245

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C15H21N3O2S/c1-10-5-3-4-6-13(10)16-15(21)17-14-9-12(18(19)20)8-7-11(14)2/h7-10,13H,3-6H2,1-2H3,(H2,16,17,21)/t10-,13+/m1/s1
InChIKeyYUVOQVZBUPCSGJ-MFKMUULPSA-N
MW307.42 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea (PubChem CID 8620245) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
PubChem CID8620245
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C15H21N3O2S/c1-10-5-3-4-6-13(10)16-15(21)17-14-9-12(18(19)20)8-7-11(14)2/h7-10,13H,3-6H2,1-2H3,(H2,16,17,21)/t10-,13+/m1/s1
InChIKeyYUVOQVZBUPCSGJ-MFKMUULPSA-N
XLogP3.77
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 7943135

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea (CID 8620245) is 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea is Cc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea?
The InChIKey is YUVOQVZBUPCSGJ-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-5-3-4-6-13(10)16-15(21)17-14-9-12(18(19)20)8-7-11(14)2/h7-10,13H,3-6H2,1-2H3,(H2,16,17,21)/t10-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea is sourced from PubChem (CID 8620245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).