N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide

C18H18N4O2S2 — CID 46325771

IUPACN-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2s1
InChIInChI=1S/C18H18N4O2S2/c1-3-16(23)22-18-21-14-8-7-12(10-15(14)26-18)20-17(24)19-11-5-4-6-13(9-11)25-2/h4-10H,3H2,1-2H3,(H2,19,20,24)(H,21,22,23)
InChIKeyKPHOMNLBNZKLCL-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.01
Rot. Bonds5

About N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide

N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325771) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325771
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2s1
InChIInChI=1S/C18H18N4O2S2/c1-3-16(23)22-18-21-14-8-7-12(10-15(14)26-18)20-17(24)19-11-5-4-6-13(9-11)25-2/h4-10H,3H2,1-2H3,(H2,19,20,24)(H,21,22,23)
InChIKeyKPHOMNLBNZKLCL-UHFFFAOYSA-N
XLogP5.01
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
CID 46385294
2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
N-(2-fluorophenyl)-2-[[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268717
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide (CID 46325771) is N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2s1.
What is the InChIKey of N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is KPHOMNLBNZKLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-3-16(23)22-18-21-14-8-7-12(10-15(14)26-18)20-17(24)19-11-5-4-6-13(9-11)25-2/h4-10H,3H2,1-2H3,(H2,19,20,24)(H,21,22,23).
What are the key properties of N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide?
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 386.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).