1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea

C12H15ClN2OS — CID 4601846

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-3-6-14-12(17)15-8-9-4-5-11(16-2)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,14,15,17)
InChIKeyKNMWWEMIXPTTHA-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.50
Rot. Bonds5

About 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea

1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 4601846) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
PubChem CID4601846
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-3-6-14-12(17)15-8-9-4-5-11(16-2)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,14,15,17)
InChIKeyKNMWWEMIXPTTHA-UHFFFAOYSA-N
XLogP2.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
4-amino-N-[(3-chloro-4-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119337512
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
CID 5078182
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea (CID 4601846) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is KNMWWEMIXPTTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-3-6-14-12(17)15-8-9-4-5-11(16-2)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,14,15,17).
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 270.79 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 4601846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).