1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea

C16H15N3S2 — CID 848906

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C16H15N3S2/c17-10-13-12-8-4-5-9-14(12)21-15(13)19-16(20)18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20)
InChIKeyHBTUKUKQTDFRCZ-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.31
Rot. Bonds2

About 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea (PubChem CID 848906) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea
PubChem CID848906
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C16H15N3S2/c17-10-13-12-8-4-5-9-14(12)21-15(13)19-16(20)18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20)
InChIKeyHBTUKUKQTDFRCZ-UHFFFAOYSA-N
XLogP4.31
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.31
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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea (CID 848906) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea is N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea?
The InChIKey is HBTUKUKQTDFRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c17-10-13-12-8-4-5-9-14(12)21-15(13)19-16(20)18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea has a molecular weight of 313.45 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea is sourced from PubChem (CID 848906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).