N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C29H24N4OS3 — CID 19315963

IUPACN-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C29H24N4OS3/c1-19(37-25-13-7-12-24(17-25)31-28(35)30-23-10-3-2-4-11-23)27(34)33-29-32-26(18-36-29)22-15-14-20-8-5-6-9-21(20)16-22/h2-19H,1H3,(H2,30,31,35)(H,32,33,34)
InChIKeyLXCCNPFHILQOMT-UHFFFAOYSA-N
MW540.74 g/mol
LogP7.89
Rot. Bonds7

About N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19315963) has the molecular formula C29H24N4OS3 and a molecular weight of 540.74 g/mol. Its IUPAC name is N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19315963
Molecular FormulaC29H24N4OS3
Molecular Weight540.74 g/mol
Exact Mass540.11
IUPAC NameN-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C29H24N4OS3/c1-19(37-25-13-7-12-24(17-25)31-28(35)30-23-10-3-2-4-11-23)27(34)33-29-32-26(18-36-29)22-15-14-20-8-5-6-9-21(20)16-22/h2-19H,1H3,(H2,30,31,35)(H,32,33,34)
InChIKeyLXCCNPFHILQOMT-UHFFFAOYSA-N
XLogP7.89
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899994
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
2-(3-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18895334
2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895042
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19316193
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19315963) is N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is LXCCNPFHILQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4OS3/c1-19(37-25-13-7-12-24(17-25)31-28(35)30-23-10-3-2-4-11-23)27(34)33-29-32-26(18-36-29)22-15-14-20-8-5-6-9-21(20)16-22/h2-19H,1H3,(H2,30,31,35)(H,32,33,34).
What are the key properties of N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 540.74 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19315963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).