4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide

C16H20N4OS2 — CID 21041739

IUPAC4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2snnc2C)cc1
InChIInChI=1S/C16H20N4OS2/c1-3-4-5-6-12-7-9-13(10-8-12)17-16(22)18-15(21)14-11(2)19-20-23-14/h7-10H,3-6H2,1-2H3,(H2,17,18,21,22)
InChIKeyNVQGKOYFADNMBD-UHFFFAOYSA-N
MW348.50 g/mol
LogP3.71
Rot. Bonds6

About 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide

4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide (PubChem CID 21041739) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide
PubChem CID21041739
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2snnc2C)cc1
InChIInChI=1S/C16H20N4OS2/c1-3-4-5-6-12-7-9-13(10-8-12)17-16(22)18-15(21)14-11(2)19-20-23-14/h7-10H,3-6H2,1-2H3,(H2,17,18,21,22)
InChIKeyNVQGKOYFADNMBD-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 21041859
N-(4-butylphenyl)-4-ethylthiadiazole-5-carboxamide
CID 24513704
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
1-(4-chlorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 9085295
1-[(4-methylthiadiazole-5-carbonyl)amino]-3-phenylthiourea
CID 57396205
2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 21041716
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
N'-(4-dodecylphenyl)oxamide
CID 118096540
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide (CID 21041739) is 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2snnc2C)cc1.
What is the InChIKey of 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide?
The InChIKey is NVQGKOYFADNMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-3-4-5-6-12-7-9-13(10-8-12)17-16(22)18-15(21)14-11(2)19-20-23-14/h7-10H,3-6H2,1-2H3,(H2,17,18,21,22).
What are the key properties of 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide?
4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 21041739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).