1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea

C13H13N3S2 — CID 4763317

IUPAC1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H13N3S2/c1-2-8-14-12(17)16-13-15-11(9-18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,14,15,16,17)
InChIKeyABLBIGLYMWJTAS-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea

1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea (PubChem CID 4763317) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
PubChem CID4763317
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H13N3S2/c1-2-8-14-12(17)16-13-15-11(9-18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,14,15,16,17)
InChIKeyABLBIGLYMWJTAS-UHFFFAOYSA-N
XLogP3.28
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 5196237
1-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 4056566
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
CID 108784177
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
1-ethyl-3-(4-naphthalen-2-yl-1,3-thiazol-2-yl)thiourea
CID 108781601
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
(E)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-sulfanylprop-1-en-1-ol
CID 137332114
1-(2-phenylethyl)-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 121080438
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 110983182
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid
CID 166682037

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea (CID 4763317) is 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea?
The InChIKey is ABLBIGLYMWJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-2-8-14-12(17)16-13-15-11(9-18-13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,14,15,16,17).
What are the key properties of 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea?
1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea has a molecular weight of 275.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4763317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).