2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide

C14H10ClN3S2 — CID 63519398

IUPAC2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H10ClN3S2/c15-8-5-6-10(9(7-8)13(16)19)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyIXDZSKJCROGDQK-UHFFFAOYSA-N
MW319.84 g/mol
LogP4.33
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide

2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide (PubChem CID 63519398) has the molecular formula C14H10ClN3S2 and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
PubChem CID63519398
Molecular FormulaC14H10ClN3S2
Molecular Weight319.84 g/mol
Exact Mass319.00
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H10ClN3S2/c15-8-5-6-10(9(7-8)13(16)19)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyIXDZSKJCROGDQK-UHFFFAOYSA-N
XLogP4.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
CID 63515168
2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
CID 79513326
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
6-chloro-N-(3,6-dichloropyridazin-4-yl)-1,3-benzothiazol-2-amine
CID 166929373
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
CID 107588817
5-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 43306502

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide (CID 63519398) is 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide?
The InChIKey is IXDZSKJCROGDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S2/c15-8-5-6-10(9(7-8)13(16)19)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide?
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide has a molecular weight of 319.84 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 63519398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).