[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea

C14H11N3S3 — CID 169360129

IUPAC[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C14H11N3S3/c15-13(18)16-9-5-1-3-7-11(9)19-14-17-10-6-2-4-8-12(10)20-14/h1-8H,(H3,15,16,18)
InChIKeyXBFFSAXSDXRICJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.10
Rot. Bonds3

About [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea

[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea (PubChem CID 169360129) has the molecular formula C14H11N3S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
PubChem CID169360129
Molecular FormulaC14H11N3S3
Molecular Weight317.46 g/mol
Exact Mass317.01
IUPAC Name[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1Sc1nc2ccccc2s1
InChIInChI=1S/C14H11N3S3/c15-13(18)16-9-5-1-3-7-11(9)19-14-17-10-6-2-4-8-12(10)20-14/h1-8H,(H3,15,16,18)
InChIKeyXBFFSAXSDXRICJ-UHFFFAOYSA-N
XLogP4.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.10
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

N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
CID 168524356
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
N-(2-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886218
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 797577
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16601030

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea?
The IUPAC name of [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea (CID 169360129) is [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea is NC(=S)Nc1ccccc1Sc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea?
The InChIKey is XBFFSAXSDXRICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S3/c15-13(18)16-9-5-1-3-7-11(9)19-14-17-10-6-2-4-8-12(10)20-14/h1-8H,(H3,15,16,18).
What are the key properties of [2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea?
[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea has a molecular weight of 317.46 g/mol, XLogP of 4.10, 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-ylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 169360129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).