1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea

C11H10ClN3S2 — CID 108783783

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc(CCl)cs1
InChIInChI=1S/C11H10ClN3S2/c12-6-9-7-17-11(14-9)15-10(16)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16)
InChIKeyJLFRRFIQXPGGOZ-UHFFFAOYSA-N
MW283.81 g/mol
LogP3.69
Rot. Bonds3

About 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 108783783) has the molecular formula C11H10ClN3S2 and a molecular weight of 283.81 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID108783783
Molecular FormulaC11H10ClN3S2
Molecular Weight283.81 g/mol
Exact Mass283.00
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc(CCl)cs1
InChIInChI=1S/C11H10ClN3S2/c12-6-9-7-17-11(14-9)15-10(16)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16)
InChIKeyJLFRRFIQXPGGOZ-UHFFFAOYSA-N
XLogP3.69
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea 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-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea
CID 108784372
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108768191
2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
N-(2-methoxyphenyl)-2-[2-[(4-methylphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide
CID 3168636
N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 166005650
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 61406615
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
CID 3032486
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
CID 62679182
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea (CID 108783783) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nc(CCl)cs1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is JLFRRFIQXPGGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S2/c12-6-9-7-17-11(14-9)15-10(16)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16).
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 283.81 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 108783783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).