1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea

C21H17N5S2 — CID 3002888

IUPAC1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-18-13-11-15(12-14-18)19-25-26-21(28-19)24-17-9-5-2-6-10-17/h1-14H,(H,24,26)(H2,22,23,27)
InChIKeyIQCVBGXXIAGJBE-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.76
Rot. Bonds5

About 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea

1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea (PubChem CID 3002888) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
PubChem CID3002888
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC Name1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-18-13-11-15(12-14-18)19-25-26-21(28-19)24-17-9-5-2-6-10-17/h1-14H,(H,24,26)(H2,22,23,27)
InChIKeyIQCVBGXXIAGJBE-UHFFFAOYSA-N
XLogP5.76
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea (CID 3002888) is 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc(-c2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea?
The InChIKey is IQCVBGXXIAGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-18-13-11-15(12-14-18)19-25-26-21(28-19)24-17-9-5-2-6-10-17/h1-14H,(H,24,26)(H2,22,23,27).
What are the key properties of 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea?
1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea has a molecular weight of 403.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 3002888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).