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

C16H15N3S2 — CID 3001119

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H15N3S2/c20-15(17-11-10-12-6-2-1-3-7-12)19-16-18-13-8-4-5-9-14(13)21-16/h1-9H,10-11H2,(H2,17,18,19,20)
InChIKeyPKNPAMNXDLTPNX-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.83
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 3001119) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID3001119
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H15N3S2/c20-15(17-11-10-12-6-2-1-3-7-12)19-16-18-13-8-4-5-9-14(13)21-16/h1-9H,10-11H2,(H2,17,18,19,20)
InChIKeyPKNPAMNXDLTPNX-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-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea (CID 3001119) is 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is PKNPAMNXDLTPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c20-15(17-11-10-12-6-2-1-3-7-12)19-16-18-13-8-4-5-9-14(13)21-16/h1-9H,10-11H2,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(1,3-benzothiazol-2-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-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).