1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea

C14H11N3S3 — CID 836716

IUPAC1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C14H11N3S3/c18-13(15-9-4-2-1-3-5-9)16-10-6-7-11-12(8-10)20-14(19)17-11/h1-8H,(H,17,19)(H2,15,16,18)
InChIKeyPXMPNRFOTDLVBL-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.77
Rot. Bonds2

About 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea

1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea (PubChem CID 836716) has the molecular formula C14H11N3S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
PubChem CID836716
Molecular FormulaC14H11N3S3
Molecular Weight317.46 g/mol
Exact Mass317.01
IUPAC Name1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C14H11N3S3/c18-13(15-9-4-2-1-3-5-9)16-10-6-7-11-12(8-10)20-14(19)17-11/h1-8H,(H,17,19)(H2,15,16,18)
InChIKeyPXMPNRFOTDLVBL-UHFFFAOYSA-N
XLogP4.77
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 110445109
6-phenyl-3H-1,3-benzothiazole-2-thione
CID 22057660
3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
CID 110442464
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
6-bromo-3H-1,3-benzothiazole-2-thione
CID 11322553
1-(3,4-dicyanophenyl)-3-phenylthiourea
CID 107788676
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
CID 54181411

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea (CID 836716) is 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea is S=C(Nc1ccccc1)Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea?
The InChIKey is PXMPNRFOTDLVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S3/c18-13(15-9-4-2-1-3-5-9)16-10-6-7-11-12(8-10)20-14(19)17-11/h1-8H,(H,17,19)(H2,15,16,18).
What are the key properties of 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea?
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea has a molecular weight of 317.46 g/mol, XLogP of 4.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 836716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).