1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea

C16H15N3S2 — CID 44533122

IUPAC1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc2ncsc2c1
InChIInChI=1S/C16H15N3S2/c20-16(17-9-8-12-4-2-1-3-5-12)19-13-6-7-14-15(10-13)21-11-18-14/h1-7,10-11H,8-9H2,(H2,17,19,20)
InChIKeyXJRGGCNEZSPSHT-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.83
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea

1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea (PubChem CID 44533122) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea
PubChem CID44533122
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc2ncsc2c1
InChIInChI=1S/C16H15N3S2/c20-16(17-9-8-12-4-2-1-3-5-12)19-13-6-7-14-15(10-13)21-11-18-14/h1-7,10-11H,8-9H2,(H2,17,19,20)
InChIKeyXJRGGCNEZSPSHT-UHFFFAOYSA-N
XLogP3.83
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea (CID 44533122) is 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is XJRGGCNEZSPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c20-16(17-9-8-12-4-2-1-3-5-12)19-13-6-7-14-15(10-13)21-11-18-14/h1-7,10-11H,8-9H2,(H2,17,19,20).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea?
1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 313.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 44533122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).