1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

C15H13N5OS2 — CID 53328528

IUPAC1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESS=C(NNc1ccccc1)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C15H13N5OS2/c22-14(19-17-12-4-2-1-3-5-12)16-11-8-6-10(7-9-11)13-18-20-15(23)21-13/h1-9,17H,(H,20,23)(H2,16,19,22)
InChIKeyQGOUAPQTBOPUAI-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.71
Rot. Bonds4

About 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 53328528) has the molecular formula C15H13N5OS2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID53328528
Molecular FormulaC15H13N5OS2
Molecular Weight343.44 g/mol
Exact Mass343.06
IUPAC Name1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESS=C(NNc1ccccc1)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C15H13N5OS2/c22-14(19-17-12-4-2-1-3-5-12)16-11-8-6-10(7-9-11)13-18-20-15(23)21-13/h1-9,17H,(H,20,23)(H2,16,19,22)
InChIKeyQGOUAPQTBOPUAI-UHFFFAOYSA-N
XLogP3.71
TPSA77.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 53328528) is 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is S=C(NNc1ccccc1)Nc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is QGOUAPQTBOPUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS2/c22-14(19-17-12-4-2-1-3-5-12)16-11-8-6-10(7-9-11)13-18-20-15(23)21-13/h1-9,17H,(H,20,23)(H2,16,19,22).
What are the key properties of 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 343.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 53328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).