4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide

C14H11N3S2 — CID 107806262

IUPAC4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3ncsc3c2)cc1
InChIInChI=1S/C14H11N3S2/c15-14(18)9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)19-8-16-12/h1-8,17H,(H2,15,18)
InChIKeyBREZXWFMGZORBX-UHFFFAOYSA-N
MW285.40 g/mol
LogP3.67
Rot. Bonds3

About 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide

4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide (PubChem CID 107806262) has the molecular formula C14H11N3S2 and a molecular weight of 285.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
PubChem CID107806262
Molecular FormulaC14H11N3S2
Molecular Weight285.40 g/mol
Exact Mass285.04
IUPAC Name4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3ncsc3c2)cc1
InChIInChI=1S/C14H11N3S2/c15-14(18)9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)19-8-16-12/h1-8,17H,(H2,15,18)
InChIKeyBREZXWFMGZORBX-UHFFFAOYSA-N
XLogP3.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 53.67
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

2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide
CID 107806302
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236
5-N-(1,3-benzothiazol-6-yl)pyridine-3,5-diamine
CID 107801971
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
CID 107805858
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide (CID 107806262) is 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc3ncsc3c2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide?
The InChIKey is BREZXWFMGZORBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S2/c15-14(18)9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)19-8-16-12/h1-8,17H,(H2,15,18).
What are the key properties of 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide?
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide has a molecular weight of 285.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107806262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).