1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C18H28N2OS — CID 9098010

IUPAC1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(C)cc1CN(C)C(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H28N2OS/c1-13-9-10-17(21-4)15(11-13)12-20(3)18(22)19-16-8-6-5-7-14(16)2/h9-11,14,16H,5-8,12H2,1-4H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyYGDMFNNECVVLGF-GDBMZVCRSA-N
MW320.50 g/mol
LogP3.89
Rot. Bonds4

About 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 9098010) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID9098010
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(C)cc1CN(C)C(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H28N2OS/c1-13-9-10-17(21-4)15(11-13)12-20(3)18(22)19-16-8-6-5-7-14(16)2/h9-11,14,16H,5-8,12H2,1-4H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyYGDMFNNECVVLGF-GDBMZVCRSA-N
XLogP3.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8786326
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8786087
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8786085
(2-methoxy-5-methylphenyl)methyl-methyl-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11933594
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-propylthiourea
CID 9097975
3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea
CID 9098018
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
CID 8742483
4-(2-methoxy-5-methylphenyl)-N-(2-methylcyclohexyl)-4-oxobutanamide
CID 108796049
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
CID 11937310
N-[(2R)-1-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 30171573
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046508

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 9098010) is 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea is COc1ccc(C)cc1CN(C)C(=S)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is YGDMFNNECVVLGF-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-13-9-10-17(21-4)15(11-13)12-20(3)18(22)19-16-8-6-5-7-14(16)2/h9-11,14,16H,5-8,12H2,1-4H3,(H,19,22)/t14-,16-/m1/s1.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 320.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9098010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).