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

C21H16FN5S2 — CID 3002892

IUPAC1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESFc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C21H16FN5S2/c22-15-8-12-18(13-9-15)25-21-27-26-19(29-21)14-6-10-17(11-7-14)24-20(28)23-16-4-2-1-3-5-16/h1-13H,(H,25,27)(H2,23,24,28)
InChIKeyHNVBGZRPVSHJAJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.90
Rot. Bonds5

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

1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (PubChem CID 3002892) has the molecular formula C21H16FN5S2 and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
PubChem CID3002892
Molecular FormulaC21H16FN5S2
Molecular Weight421.53 g/mol
Exact Mass421.08
IUPAC Name1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
SMILESFc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C21H16FN5S2/c22-15-8-12-18(13-9-15)25-21-27-26-19(29-21)14-6-10-17(11-7-14)24-20(28)23-16-4-2-1-3-5-16/h1-13H,(H,25,27)(H2,23,24,28)
InChIKeyHNVBGZRPVSHJAJ-UHFFFAOYSA-N
XLogP5.90
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea (CID 3002892) is 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is Fc1ccc(Nc2nnc(-c3ccc(NC(=S)Nc4ccccc4)cc3)s2)cc1.
What is the InChIKey of 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
The InChIKey is HNVBGZRPVSHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S2/c22-15-8-12-18(13-9-15)25-21-27-26-19(29-21)14-6-10-17(11-7-14)24-20(28)23-16-4-2-1-3-5-16/h1-13H,(H,25,27)(H2,23,24,28).
What are the key properties of 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea?
1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea has a molecular weight of 421.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 3002892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).