N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

C26H26N4OS3 — CID 19318107

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C26H26N4OS3/c1-4-22(24(31)30-26-29-21-13-10-17(3)14-23(21)34-26)33-20-7-5-6-19(15-20)28-25(32)27-18-11-8-16(2)9-12-18/h5-15,22H,4H2,1-3H3,(H2,27,28,32)(H,29,30,31)
InChIKeyTZFADONQTWDUPU-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.23
Rot. Bonds7

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (PubChem CID 19318107) has the molecular formula C26H26N4OS3 and a molecular weight of 506.72 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
PubChem CID19318107
Molecular FormulaC26H26N4OS3
Molecular Weight506.72 g/mol
Exact Mass506.13
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C26H26N4OS3/c1-4-22(24(31)30-26-29-21-13-10-17(3)14-23(21)34-26)33-20-7-5-6-19(15-20)28-25(32)27-18-11-8-16(2)9-12-18/h5-15,22H,4H2,1-3H3,(H2,27,28,32)(H,29,30,31)
InChIKeyTZFADONQTWDUPU-UHFFFAOYSA-N
XLogP7.23
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.23
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-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19318143
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316076
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898889
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19318044
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898814
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319709
N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299109

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide (CID 19318107) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C)cc2)c1)C(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
The InChIKey is TZFADONQTWDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS3/c1-4-22(24(31)30-26-29-21-13-10-17(3)14-23(21)34-26)33-20-7-5-6-19(15-20)28-25(32)27-18-11-8-16(2)9-12-18/h5-15,22H,4H2,1-3H3,(H2,27,28,32)(H,29,30,31).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide has a molecular weight of 506.72 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 19318107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).