1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea

C11H13ClN2S — CID 5078182

IUPAC1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15)
InChIKeyRTEFUWKYJNUSCD-UHFFFAOYSA-N
MW240.76 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea

1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 5078182) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
PubChem CID5078182
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15)
InChIKeyRTEFUWKYJNUSCD-UHFFFAOYSA-N
XLogP2.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
N-[(2-chlorophenyl)methylcarbamothioyl]furan-2-carboxamide
CID 17194361
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-prop-2-enylthiourea
CID 19588911
1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 4601846
2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 78786831
6-[(2-chlorophenyl)methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110410
N-[(2-chlorophenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 26692241
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea (CID 5078182) is 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is RTEFUWKYJNUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-2-7-13-11(15)14-8-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2,(H2,13,14,15).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea?
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 240.76 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 5078182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).