1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea

C16H16ClN3O2S — CID 173269497

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC2=CCCC=C2C#N)cc1Cl
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-8-15(22-2)13(7-11(14)17)20-16(23)19-12-6-4-3-5-10(12)9-18/h5-8H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyGFROJEOJAIYCET-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.77
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea (PubChem CID 173269497) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea
PubChem CID173269497
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC2=CCCC=C2C#N)cc1Cl
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-8-15(22-2)13(7-11(14)17)20-16(23)19-12-6-4-3-5-10(12)9-18/h5-8H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyGFROJEOJAIYCET-UHFFFAOYSA-N
XLogP3.77
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-methylcyclohexa-1,5-dien-1-yl)thiourea
CID 173269945
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-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
(5-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea (CID 173269497) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea is COc1cc(OC)c(NC(=S)NC2=CCCC=C2C#N)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea?
The InChIKey is GFROJEOJAIYCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-21-14-8-15(22-2)13(7-11(14)17)20-16(23)19-12-6-4-3-5-10(12)9-18/h5-8H,3-4H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea has a molecular weight of 349.84 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyanocyclohexa-1,5-dien-1-yl)thiourea is sourced from PubChem (CID 173269497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).