3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea

C17H14ClN3S2 — CID 56688708

IUPAC3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea
SMILESCN(C(=S)Nc1cc(-c2ccc(Cl)cc2)ns1)c1ccccc1
InChIInChI=1S/C17H14ClN3S2/c1-21(14-5-3-2-4-6-14)17(22)19-16-11-15(20-23-16)12-7-9-13(18)10-8-12/h2-11H,1H3,(H,19,22)
InChIKeyFTNYVOZGRMZMFM-UHFFFAOYSA-N
MW359.91 g/mol
LogP5.30
Rot. Bonds3

About 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea

3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea (PubChem CID 56688708) has the molecular formula C17H14ClN3S2 and a molecular weight of 359.91 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea
PubChem CID56688708
Molecular FormulaC17H14ClN3S2
Molecular Weight359.91 g/mol
Exact Mass359.03
IUPAC Name3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea
SMILESCN(C(=S)Nc1cc(-c2ccc(Cl)cc2)ns1)c1ccccc1
InChIInChI=1S/C17H14ClN3S2/c1-21(14-5-3-2-4-6-14)17(22)19-16-11-15(20-23-16)12-7-9-13(18)10-8-12/h2-11H,1H3,(H,19,22)
InChIKeyFTNYVOZGRMZMFM-UHFFFAOYSA-N
XLogP5.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-phenyl-1,2-thiazol-5-yl)pyridine-2,5-dicarboxamide
CID 136529338
3-acridin-3-yl-1-methyl-1-phenylthiourea
CID 3660243
N-methyl-2-[(3-phenyl-1,2-thiazol-5-yl)carbamoylamino]acetamide
CID 71864926
1-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3-phenyl-1,2-thiazol-5-yl)urea
CID 95786580
3-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-methyl-1-phenylurea
CID 90665261
2-(4-chlorophenyl)-N-methyl-2-oxo-N-phenylacetamide
CID 13109495
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739
5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
CID 71740079
3,5-dichloro-N-[4-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17230299
3-[3-(3-methoxyphenyl)-1,2-thiazol-5-yl]-1,1-dimethylurea
CID 70519026
N-(2,5-dichlorophenyl)-5-(N-methylanilino)pyridine-2-carboxamide
CID 109197716
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea (CID 56688708) is 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea is CN(C(=S)Nc1cc(-c2ccc(Cl)cc2)ns1)c1ccccc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea?
The InChIKey is FTNYVOZGRMZMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S2/c1-21(14-5-3-2-4-6-14)17(22)19-16-11-15(20-23-16)12-7-9-13(18)10-8-12/h2-11H,1H3,(H,19,22).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea?
3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea has a molecular weight of 359.91 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methyl-1-phenylthiourea is sourced from PubChem (CID 56688708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).