3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide

C19H21ClN2O2S — CID 17150097

IUPAC3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C19H21ClN2O2S/c1-4-13(3)24-16-7-5-6-14(10-16)18(23)22-19(25)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H2,21,22,23,25)
InChIKeyMVHCBIJJSXYEMM-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.95
Rot. Bonds5

About 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide (PubChem CID 17150097) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
PubChem CID17150097
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C19H21ClN2O2S/c1-4-13(3)24-16-7-5-6-14(10-16)18(23)22-19(25)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H2,21,22,23,25)
InChIKeyMVHCBIJJSXYEMM-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
CID 17141586
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-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-butan-2-yloxy-N-(2,4-dichlorophenyl)benzamide
CID 17149678
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 28673203

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide (CID 17150097) is 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide?
The InChIKey is MVHCBIJJSXYEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-4-13(3)24-16-7-5-6-14(10-16)18(23)22-19(25)21-17-11-15(20)9-8-12(17)2/h5-11,13H,4H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide has a molecular weight of 376.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17150097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).