3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea

C14H17ClN2OS — CID 970986

IUPAC3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClN2OS/c1-4-8-17(9-5-2)14(19)16-12-10-11(15)6-7-13(12)18-3/h4-7,10H,1-2,8-9H2,3H3,(H,16,19)
InChIKeyRTUUZFYOJVLSHK-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.72
Rot. Bonds6

About 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea

3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 970986) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID970986
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClN2OS/c1-4-8-17(9-5-2)14(19)16-12-10-11(15)6-7-13(12)18-3/h4-7,10H,1-2,8-9H2,3H3,(H,16,19)
InChIKeyRTUUZFYOJVLSHK-UHFFFAOYSA-N
XLogP3.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea (CID 970986) is 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is RTUUZFYOJVLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-4-8-17(9-5-2)14(19)16-12-10-11(15)6-7-13(12)18-3/h4-7,10H,1-2,8-9H2,3H3,(H,16,19).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 296.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 970986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).