N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide

C26H23BrN4OS3 — CID 19316009

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H23BrN4OS3/c1-2-23(24(32)31-26-30-22(16-34-26)17-11-13-18(27)14-12-17)35-21-10-6-9-20(15-21)29-25(33)28-19-7-4-3-5-8-19/h3-16,23H,2H2,1H3,(H2,28,29,33)(H,30,31,32)
InChIKeyKTRCPOUYKMEGNA-UHFFFAOYSA-N
MW583.60 g/mol
LogP7.89
Rot. Bonds8

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (PubChem CID 19316009) has the molecular formula C26H23BrN4OS3 and a molecular weight of 583.60 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
PubChem CID19316009
Molecular FormulaC26H23BrN4OS3
Molecular Weight583.60 g/mol
Exact Mass582.02
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H23BrN4OS3/c1-2-23(24(32)31-26-30-22(16-34-26)17-11-13-18(27)14-12-17)35-21-10-6-9-20(15-21)29-25(33)28-19-7-4-3-5-8-19/h3-16,23H,2H2,1H3,(H2,28,29,33)(H,30,31,32)
InChIKeyKTRCPOUYKMEGNA-UHFFFAOYSA-N
XLogP7.89
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
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

N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900400
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316076
N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19304489
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18899554
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19315963
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide (CID 19316009) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
The InChIKey is KTRCPOUYKMEGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4OS3/c1-2-23(24(32)31-26-30-22(16-34-26)17-11-13-18(27)14-12-17)35-21-10-6-9-20(15-21)29-25(33)28-19-7-4-3-5-8-19/h3-16,23H,2H2,1H3,(H2,28,29,33)(H,30,31,32).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide has a molecular weight of 583.60 g/mol, XLogP of 7.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide is sourced from PubChem (CID 19316009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).