N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide

C23H18ClN5O2S2 — CID 141023427

IUPACN-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN5O2S2/c1-31-19-12-7-15(24)13-18(19)27-23(32)26-17-10-8-16(9-11-17)25-22(30)21-20(28-29-33-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,30)(H2,26,27,32)
InChIKeyWYRUMXVLAPLGCF-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.93
Rot. Bonds6

About N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide

N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide (PubChem CID 141023427) has the molecular formula C23H18ClN5O2S2 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide
PubChem CID141023427
Molecular FormulaC23H18ClN5O2S2
Molecular Weight496.02 g/mol
Exact Mass495.06
IUPAC NameN-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN5O2S2/c1-31-19-12-7-15(24)13-18(19)27-23(32)26-17-10-8-16(9-11-17)25-22(30)21-20(28-29-33-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,30)(H2,26,27,32)
InChIKeyWYRUMXVLAPLGCF-UHFFFAOYSA-N
XLogP5.93
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-phenylthiadiazole-5-carboxamide
CID 2767935
N-(3,5-dichlorophenyl)-4-phenylthiadiazole-5-carboxamide
CID 2767937
4-(4-bromophenyl)-N-(3-chloro-4-methoxyphenyl)thiadiazole-5-carboxamide
CID 100750933
6-N-(5-chloro-2-methoxyphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099986
N-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748871
N-(2-methoxyphenyl)-4-(3-methoxyphenyl)thiadiazole-5-carboxamide
CID 100747133
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
1-(5-chloro-2-phenoxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 1290351
N-(5-chloro-2-methoxyphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 55704407
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide (CID 141023427) is N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide is COc1ccc(Cl)cc1NC(=S)Nc1ccc(NC(=O)c2snnc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide?
The InChIKey is WYRUMXVLAPLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S2/c1-31-19-12-7-15(24)13-18(19)27-23(32)26-17-10-8-16(9-11-17)25-22(30)21-20(28-29-33-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,25,30)(H2,26,27,32).
What are the key properties of N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide?
N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]phenyl]-4-phenylthiadiazole-5-carboxamide is sourced from PubChem (CID 141023427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).