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

C21H17N5S2 — CID 3001224

IUPAC1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h1-14H,(H,25,28)(H2,22,23,27)
InChIKeyDKZXSGMTPYBWHA-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.41
Rot. Bonds4

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

1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea (PubChem CID 3001224) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
PubChem CID3001224
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC Name1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
SMILESS=C(Nc1ccccc1)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h1-14H,(H,25,28)(H2,22,23,27)
InChIKeyDKZXSGMTPYBWHA-UHFFFAOYSA-N
XLogP5.41
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The IUPAC name of 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea (CID 3001224) is 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea is S=C(Nc1ccccc1)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
The InChIKey is DKZXSGMTPYBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h1-14H,(H,25,28)(H2,22,23,27).
What are the key properties of 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea?
1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea has a molecular weight of 403.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea is sourced from PubChem (CID 3001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).