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

C17H25N3O2S — CID 8561058

IUPAC1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h6,8-9,11-13,16H,4-5,7,10H2,1-3H3,(H,18,23)/t12-,13-,16-/m0/s1
InChIKeyKDSIQSLETMJMPU-XEZPLFJOSA-N
MW335.47 g/mol
LogP4.04
Rot. Bonds4

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

1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (PubChem CID 8561058) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
PubChem CID8561058
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h6,8-9,11-13,16H,4-5,7,10H2,1-3H3,(H,18,23)/t12-,13-,16-/m0/s1
InChIKeyKDSIQSLETMJMPU-XEZPLFJOSA-N
XLogP4.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-benzhydryl-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8743002
1-benzhydryl-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8743005
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-nitrophenyl)propanamide
CID 106592126
1-cyclopropyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095081
1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095075
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (CID 8561058) is 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The InChIKey is KDSIQSLETMJMPU-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h6,8-9,11-13,16H,4-5,7,10H2,1-3H3,(H,18,23)/t12-,13-,16-/m0/s1.
What are the key properties of 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea has a molecular weight of 335.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).