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

C14H17ClN2S — CID 19653077

IUPAC3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H17ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h4-8H,1-2,9-10H2,3H3,(H,16,18)
InChIKeyXNLJVUJCMRUYFV-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.02
Rot. Bonds5

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

3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 19653077) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID19653077
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H17ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h4-8H,1-2,9-10H2,3H3,(H,16,18)
InChIKeyXNLJVUJCMRUYFV-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.02
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-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653058
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275847
2-[acetyl(prop-2-enyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 84571182
2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide
CID 9213584
3-(3-chloro-2-methylphenyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 8624940
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
methyl N-(3-chloro-2-methylphenyl)carbamodithioate
CID 12754788
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea (CID 19653077) is 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is XNLJVUJCMRUYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h4-8H,1-2,9-10H2,3H3,(H,16,18).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea?
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 280.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 19653077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).