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

C19H16ClN3S2 — CID 108784177

IUPAC1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H16ClN3S2/c1-2-11-21-19(24)22-16-9-5-13(6-10-16)17-12-25-18(23-17)14-3-7-15(20)8-4-14/h2-10,12H,1,11H2,(H2,21,22,24)
InChIKeyUQURENYYGNJEIC-UHFFFAOYSA-N
MW385.95 g/mol
LogP5.60
Rot. Bonds5

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

1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea (PubChem CID 108784177) has the molecular formula C19H16ClN3S2 and a molecular weight of 385.95 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
PubChem CID108784177
Molecular FormulaC19H16ClN3S2
Molecular Weight385.95 g/mol
Exact Mass385.05
IUPAC Name1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H16ClN3S2/c1-2-11-21-19(24)22-16-9-5-13(6-10-16)17-12-25-18(23-17)14-3-7-15(20)8-4-14/h2-10,12H,1,11H2,(H2,21,22,24)
InChIKeyUQURENYYGNJEIC-UHFFFAOYSA-N
XLogP5.60
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.95
LogP ≤ 55.60
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'}

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Related Compounds

N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]pentanamide
CID 108748145
2-chloro-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108748184
1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
CID 4763317
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
CID 108784173
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501
1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 5196237
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenol
CID 1473815
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,3-diphenylpropanamide
CID 108748251
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2,3,4-trifluorobenzamide
CID 108748174
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108770202
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-4-(dimethylamino)benzamide
CID 108748167
3-(2-chlorophenoxy)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 108811086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea (CID 108784177) is 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea?
The InChIKey is UQURENYYGNJEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3S2/c1-2-11-21-19(24)22-16-9-5-13(6-10-16)17-12-25-18(23-17)14-3-7-15(20)8-4-14/h2-10,12H,1,11H2,(H2,21,22,24).
What are the key properties of 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea?
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea has a molecular weight of 385.95 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 108784177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).