4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide

C23H23ClN2O2S3 — CID 59786842

IUPAC4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cscc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S3/c1-2-3-4-13-28-18-9-7-17(8-10-18)25-23(29)26-22(27)20-14-30-15-21(20)31-19-11-5-16(24)6-12-19/h5-12,14-15H,2-4,13H2,1H3,(H2,25,26,27,29)
InChIKeyPHNWZXQIOWLOON-UHFFFAOYSA-N
MW491.10 g/mol
LogP7.25
Rot. Bonds9

About 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide

4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide (PubChem CID 59786842) has the molecular formula C23H23ClN2O2S3 and a molecular weight of 491.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide
PubChem CID59786842
Molecular FormulaC23H23ClN2O2S3
Molecular Weight491.10 g/mol
Exact Mass490.06
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cscc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S3/c1-2-3-4-13-28-18-9-7-17(8-10-18)25-23(29)26-22(27)20-14-30-15-21(20)31-19-11-5-16(24)6-12-19/h5-12,14-15H,2-4,13H2,1H3,(H2,25,26,27,29)
InChIKeyPHNWZXQIOWLOON-UHFFFAOYSA-N
XLogP7.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 57.25
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-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59786831
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
N-[(4-heptoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4951604
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide (CID 59786842) is 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2cscc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide?
The InChIKey is PHNWZXQIOWLOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S3/c1-2-3-4-13-28-18-9-7-17(8-10-18)25-23(29)26-22(27)20-14-30-15-21(20)31-19-11-5-16(24)6-12-19/h5-12,14-15H,2-4,13H2,1H3,(H2,25,26,27,29).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide?
4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide has a molecular weight of 491.10 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[(4-pentoxyphenyl)carbamothioyl]thiophene-3-carboxamide is sourced from PubChem (CID 59786842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).