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

C10H11N3S2 — CID 4052740

IUPAC(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
SMILESN#Cc1c(NC(N)=S)sc2c1CCCC2
InChIInChI=1S/C10H11N3S2/c11-5-7-6-3-1-2-4-8(6)15-9(7)13-10(12)14/h1-4H2,(H3,12,13,14)
InChIKeyRXFJFOVXELTSCW-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.15
Rot. Bonds1

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

(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea (PubChem CID 4052740) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea.

Molecular Properties

Compound Name(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
PubChem CID4052740
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
SMILESN#Cc1c(NC(N)=S)sc2c1CCCC2
InChIInChI=1S/C10H11N3S2/c11-5-7-6-3-1-2-4-8(6)15-9(7)13-10(12)14/h1-4H2,(H3,12,13,14)
InChIKeyRXFJFOVXELTSCW-UHFFFAOYSA-N
XLogP2.15
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.15
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 (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The IUPAC name of (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea (CID 4052740) is (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea.
What is the SMILES notation for (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The canonical SMILES for (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea is N#Cc1c(NC(N)=S)sc2c1CCCC2.
What is the InChIKey of (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The InChIKey is RXFJFOVXELTSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c11-5-7-6-3-1-2-4-8(6)15-9(7)13-10(12)14/h1-4H2,(H3,12,13,14).
What are the key properties of (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea has a molecular weight of 237.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea is sourced from PubChem (CID 4052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).