3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C19H18ClN3O2S2 — CID 4506792

IUPAC3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C19H18ClN3O2S2/c1-3-11(2)25-14-6-4-5-12(9-14)17(24)22-18(26)23-19-21-15-8-7-13(20)10-16(15)27-19/h4-11H,3H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyYCSPLZLNENJZOJ-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.25
Rot. Bonds5

About 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4506792) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4506792
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C19H18ClN3O2S2/c1-3-11(2)25-14-6-4-5-12(9-14)17(24)22-18(26)23-19-21-15-8-7-13(20)10-16(15)27-19/h4-11H,3H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyYCSPLZLNENJZOJ-UHFFFAOYSA-N
XLogP5.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 27235818
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-methylpropoxy)benzamide
CID 4505881
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4506792) is 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is YCSPLZLNENJZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-3-11(2)25-14-6-4-5-12(9-14)17(24)22-18(26)23-19-21-15-8-7-13(20)10-16(15)27-19/h4-11H,3H2,1-2H3,(H2,21,22,23,24,26).
What are the key properties of 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 419.96 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4506792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).