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

C24H25N3OS2 — CID 19316564

IUPACN-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C24H25N3OS2/c1-16-10-12-19(13-11-16)26-24(29)27-21-8-5-9-22(15-21)30-18(3)23(28)25-20-7-4-6-17(2)14-20/h4-15,18H,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyQOXWBXYGCFUBRP-UHFFFAOYSA-N
MW435.62 g/mol
LogP6.23
Rot. Bonds6

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

N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316564) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316564
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC NameN-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C24H25N3OS2/c1-16-10-12-19(13-11-16)26-24(29)27-21-8-5-9-22(15-21)30-18(3)23(28)25-20-7-4-6-17(2)14-20/h4-15,18H,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyQOXWBXYGCFUBRP-UHFFFAOYSA-N
XLogP6.23
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316564) is N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is QOXWBXYGCFUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS2/c1-16-10-12-19(13-11-16)26-24(29)27-21-8-5-9-22(15-21)30-18(3)23(28)25-20-7-4-6-17(2)14-20/h4-15,18H,1-3H3,(H,25,28)(H2,26,27,29).
What are the key properties of N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 435.62 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).