N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C27H31N3O2S2 — CID 19316592

IUPACN-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-4-5-17-32-24-15-13-21(14-16-24)28-26(31)20(3)34-25-8-6-7-23(18-25)30-27(33)29-22-11-9-19(2)10-12-22/h6-16,18,20H,4-5,17H2,1-3H3,(H,28,31)(H2,29,30,33)
InChIKeyRFMQDNORIDKKKZ-UHFFFAOYSA-N
MW493.70 g/mol
LogP7.10
Rot. Bonds10

About N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316592) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316592
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC NameN-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-4-5-17-32-24-15-13-21(14-16-24)28-26(31)20(3)34-25-8-6-7-23(18-25)30-27(33)29-22-11-9-19(2)10-12-22/h6-16,18,20H,4-5,17H2,1-3H3,(H,28,31)(H2,29,30,33)
InChIKeyRFMQDNORIDKKKZ-UHFFFAOYSA-N
XLogP7.10
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-[(Z)-3-[3-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304784
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316592) is N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is CCCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is RFMQDNORIDKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-4-5-17-32-24-15-13-21(14-16-24)28-26(31)20(3)34-25-8-6-7-23(18-25)30-27(33)29-22-11-9-19(2)10-12-22/h6-16,18,20H,4-5,17H2,1-3H3,(H,28,31)(H2,29,30,33).
What are the key properties of N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 493.70 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).