1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea

C20H29ClN4OS — CID 3849762

IUPAC1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCCCCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C20H29ClN4OS/c1-2-3-4-5-6-7-8-9-10-14-18-24-25-20(27-18)23-19(26)22-17-13-11-12-16(21)15-17/h11-13,15H,2-10,14H2,1H3,(H2,22,23,25,26)
InChIKeyBVTPPGSNRNOROB-UHFFFAOYSA-N
MW409.00 g/mol
LogP6.91
Rot. Bonds12

About 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea

1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 3849762) has the molecular formula C20H29ClN4OS and a molecular weight of 409.00 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID3849762
Molecular FormulaC20H29ClN4OS
Molecular Weight409.00 g/mol
Exact Mass408.18
IUPAC Name1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCCCCCCCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C20H29ClN4OS/c1-2-3-4-5-6-7-8-9-10-14-18-24-25-20(27-18)23-19(26)22-17-13-11-12-16(21)15-17/h11-13,15H,2-10,14H2,1H3,(H2,22,23,25,26)
InChIKeyBVTPPGSNRNOROB-UHFFFAOYSA-N
XLogP6.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)propanamide
CID 2072795
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 1420043
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55645634
1-(3-chlorophenyl)-3-(heptanoylamino)urea
CID 5162671
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 22510795
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 87009129
1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 15993448
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea (CID 3849762) is 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea is CCCCCCCCCCCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BVTPPGSNRNOROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4OS/c1-2-3-4-5-6-7-8-9-10-14-18-24-25-20(27-18)23-19(26)22-17-13-11-12-16(21)15-17/h11-13,15H,2-10,14H2,1H3,(H2,22,23,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea?
1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 409.00 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 3849762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).