1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea

C12H15ClN2O2S — CID 7944268

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
SMILESCOc1cc(OC)c(NC(=S)NC2CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-16-10-6-11(17-2)9(5-8(10)13)15-12(18)14-7-3-4-7/h5-7H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeyVCJOODPKGLNRKX-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.81
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea (PubChem CID 7944268) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
PubChem CID7944268
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
SMILESCOc1cc(OC)c(NC(=S)NC2CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-16-10-6-11(17-2)9(5-8(10)13)15-12(18)14-7-3-4-7/h5-7H,3-4H2,1-2H3,(H2,14,15,18)
InChIKeyVCJOODPKGLNRKX-UHFFFAOYSA-N
XLogP2.81
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.81
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-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 18557199
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea
CID 173269497
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea
CID 173269945
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea (CID 7944268) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea is COc1cc(OC)c(NC(=S)NC2CC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea?
The InChIKey is VCJOODPKGLNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-16-10-6-11(17-2)9(5-8(10)13)15-12(18)14-7-3-4-7/h5-7H,3-4H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea has a molecular weight of 286.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea is sourced from PubChem (CID 7944268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).