1-anilino-3-prop-2-enylthiourea

C10H13N3S — CID 3034516

IUPAC1-anilino-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccccc1
InChIInChI=1S/C10H13N3S/c1-2-8-11-10(14)13-12-9-6-4-3-5-7-9/h2-7,12H,1,8H2,(H2,11,13,14)
InChIKeyILMQLIPLNJWMGA-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.66
Rot. Bonds4

About 1-anilino-3-prop-2-enylthiourea

1-anilino-3-prop-2-enylthiourea (PubChem CID 3034516) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-anilino-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-anilino-3-prop-2-enylthiourea
PubChem CID3034516
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name1-anilino-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccccc1
InChIInChI=1S/C10H13N3S/c1-2-8-11-10(14)13-12-9-6-4-3-5-7-9/h2-7,12H,1,8H2,(H2,11,13,14)
InChIKeyILMQLIPLNJWMGA-UHFFFAOYSA-N
XLogP1.66
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.66
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

Hydrazinecarbothioamide, N-phenyl-
CID 730679
Carbonothioic dihydrazide, 2,2'-diphenyl-
CID 3032337
1-Phenylthiosemicarbazide
CID 2781094
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
N,2-Diphenylhydrazinecarbothioamide
CID 775364
1,1-Dimethyl-4-phenylthiosemicarbazide
CID 3034493
[(4-Fluorophenyl)amino]thiourea
CID 2782955
4-Cyclohexyl-1-phenyl-3-thiosemicarbazide
CID 674716
Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
2-Phenyl-5-propyl-1,2,4-triazolidine-3-thione
CID 2844968
1-Anilino-4,5-dimethyl-imidazole-2-thiol
CID 3006087
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-prop-2-enylthiourea?
The IUPAC name of 1-anilino-3-prop-2-enylthiourea (CID 3034516) is 1-anilino-3-prop-2-enylthiourea.
What is the SMILES notation for 1-anilino-3-prop-2-enylthiourea?
The canonical SMILES for 1-anilino-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-prop-2-enylthiourea?
The InChIKey is ILMQLIPLNJWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-8-11-10(14)13-12-9-6-4-3-5-7-9/h2-7,12H,1,8H2,(H2,11,13,14).
What are the key properties of 1-anilino-3-prop-2-enylthiourea?
1-anilino-3-prop-2-enylthiourea has a molecular weight of 207.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-prop-2-enylthiourea is sourced from PubChem (CID 3034516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).