1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C18H28N2O2S — CID 8618263

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(CCNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C18H28N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,19,20,23)/t13-,15+/m1/s1
InChIKeyJXXCXJZBLZJTOK-HIFRSBDPSA-N
MW336.50 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8618263) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8618263
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(CCNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C18H28N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,19,20,23)/t13-,15+/m1/s1
InChIKeyJXXCXJZBLZJTOK-HIFRSBDPSA-N
XLogP3.29
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1S,2R)-2-methylcyclohexyl]oxamide
CID 40720382
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
CID 171324459
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9283623
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8618263) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is COc1ccc(CCNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is JXXCXJZBLZJTOK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,19,20,23)/t13-,15+/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 336.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8618263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).