[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea

C12H11N3S2 — CID 155535826

IUPAC[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C12H11N3S2/c13-12(16)15-14-8-10-6-7-11(17-10)9-4-2-1-3-5-9/h1-8H,(H3,13,15,16)/b14-8+
InChIKeyOYVUBCYHNUBBRT-RIYZIHGNSA-N
MW261.38 g/mol
LogP2.58
Rot. Bonds3

About [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea

[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 155535826) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea
PubChem CID155535826
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C12H11N3S2/c13-12(16)15-14-8-10-6-7-11(17-10)9-4-2-1-3-5-9/h1-8H,(H3,13,15,16)/b14-8+
InChIKeyOYVUBCYHNUBBRT-RIYZIHGNSA-N
XLogP2.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea (CID 155535826) is [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is OYVUBCYHNUBBRT-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11N3S2/c13-12(16)15-14-8-10-6-7-11(17-10)9-4-2-1-3-5-9/h1-8H,(H3,13,15,16)/b14-8+.
What are the key properties of [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea?
[(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 261.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-phenylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 155535826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).