1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea

C16H19ClN2O2S — CID 173269945

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC2=CCCC(C)=C2)cc1Cl
InChIInChI=1S/C16H19ClN2O2S/c1-10-5-4-6-11(7-10)18-16(22)19-13-8-12(17)14(20-2)9-15(13)21-3/h6-9H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyJVORTBSXZOQQRB-UHFFFAOYSA-N
MW338.86 g/mol
LogP4.27
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea (PubChem CID 173269945) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea
PubChem CID173269945
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC2=CCCC(C)=C2)cc1Cl
InChIInChI=1S/C16H19ClN2O2S/c1-10-5-4-6-11(7-10)18-16(22)19-13-8-12(17)14(20-2)9-15(13)21-3/h6-9H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyJVORTBSXZOQQRB-UHFFFAOYSA-N
XLogP4.27
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.27
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-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea
CID 173269497
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea (CID 173269945) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea is COc1cc(OC)c(NC(=S)NC2=CCCC(C)=C2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea?
The InChIKey is JVORTBSXZOQQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-10-5-4-6-11(7-10)18-16(22)19-13-8-12(17)14(20-2)9-15(13)21-3/h6-9H,4-5H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylcyclohexa-1,5-dien-1-yl)thiourea has a molecular weight of 338.86 g/mol, XLogP of 4.27, 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-(5-methylcyclohexa-1,5-dien-1-yl)thiourea is sourced from PubChem (CID 173269945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).