3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea

C13H15ClN2S — CID 19653058

IUPAC3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H15ClN2S/c1-3-9-16(10-4-2)13(17)15-12-8-6-5-7-11(12)14/h3-8H,1-2,9-10H2,(H,15,17)
InChIKeyRIEXROGRZLYDAW-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.71
Rot. Bonds5

About 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea

3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 19653058) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID19653058
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H15ClN2S/c1-3-9-16(10-4-2)13(17)15-12-8-6-5-7-11(12)14/h3-8H,1-2,9-10H2,(H,15,17)
InChIKeyRIEXROGRZLYDAW-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077
3-benzyl-1,1-bis(prop-2-enyl)thiourea
CID 19653097
N-(2-chlorophenyl)-2-(prop-2-enylamino)acetamide
CID 28563439
1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
CID 17384143
1-(2-chlorophenyl)-3-prop-2-enylurea
CID 4277664
3-(2-methoxy-5-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 970405
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861
3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 2362157
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-bis(prop-2-enyl)thiourea
CID 23820350
3-(2-chlorophenyl)-1-ethyl-1-naphthalen-1-ylthiourea
CID 23826628

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea (CID 19653058) is 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is RIEXROGRZLYDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-3-9-16(10-4-2)13(17)15-12-8-6-5-7-11(12)14/h3-8H,1-2,9-10H2,(H,15,17).
What are the key properties of 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea?
3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 266.80 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 19653058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).