1-(4-chloroanilino)-3-prop-2-enylthiourea

C10H12ClN3S — CID 8655987

IUPAC1-(4-chloroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyNRKDLHAZZNBRAQ-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.32
Rot. Bonds4

About 1-(4-chloroanilino)-3-prop-2-enylthiourea

1-(4-chloroanilino)-3-prop-2-enylthiourea (PubChem CID 8655987) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-prop-2-enylthiourea
PubChem CID8655987
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(4-chloroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyNRKDLHAZZNBRAQ-UHFFFAOYSA-N
XLogP2.32
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
((3-Chlorophenyl)amino)thiourea
CID 3584968
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
4-Cyclohexyl-1-phenyl-3-thiosemicarbazide
CID 674716
N1-(3-chlorophenyl)-2,2-dimethylhydrazine-1-carbothioamide
CID 2731351
N-Allyl-N'-(4-chlorophenyl)thiourea
CID 3003760
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-chloroanilino)-3-prop-2-enylthiourea (CID 8655987) is 1-(4-chloroanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-prop-2-enylthiourea?
The InChIKey is NRKDLHAZZNBRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-5-3-8(11)4-6-9/h2-6,13H,1,7H2,(H2,12,14,15).
What are the key properties of 1-(4-chloroanilino)-3-prop-2-enylthiourea?
1-(4-chloroanilino)-3-prop-2-enylthiourea has a molecular weight of 241.75 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-prop-2-enylthiourea is sourced from PubChem (CID 8655987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).