1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea

C14H10ClN3S2 — CID 3690824

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C14H10ClN3S2/c15-10-7-4-8-11-12(10)17-14(20-11)18-13(19)16-9-5-2-1-3-6-9/h1-8H,(H2,16,17,18,19)
InChIKeyLZDZLKIDSIQXFN-UHFFFAOYSA-N
MW319.84 g/mol
LogP4.76
Rot. Bonds2

About 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea

1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea (PubChem CID 3690824) has the molecular formula C14H10ClN3S2 and a molecular weight of 319.84 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
PubChem CID3690824
Molecular FormulaC14H10ClN3S2
Molecular Weight319.84 g/mol
Exact Mass319.00
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C14H10ClN3S2/c15-10-7-4-8-11-12(10)17-14(20-11)18-13(19)16-9-5-2-1-3-6-9/h1-8H,(H2,16,17,18,19)
InChIKeyLZDZLKIDSIQXFN-UHFFFAOYSA-N
XLogP4.76
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4240554
CID 58088066
CID 58088066

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea (CID 3690824) is 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea?
The InChIKey is LZDZLKIDSIQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S2/c15-10-7-4-8-11-12(10)17-14(20-11)18-13(19)16-9-5-2-1-3-6-9/h1-8H,(H2,16,17,18,19).
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea?
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea has a molecular weight of 319.84 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea is sourced from PubChem (CID 3690824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).