4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide

C18H18Cl2N2O2S — CID 17141586

IUPAC4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-11(2)24-14-7-4-12(5-8-14)17(23)22-18(25)21-16-10-13(19)6-9-15(16)20/h4-11H,3H2,1-2H3,(H2,21,22,23,25)
InChIKeyVPQHZMQDWVABGZ-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.30
Rot. Bonds5

About 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide (PubChem CID 17141586) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
PubChem CID17141586
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-11(2)24-14-7-4-12(5-8-14)17(23)22-18(25)21-16-10-13(19)6-9-15(16)20/h4-11H,3H2,1-2H3,(H2,21,22,23,25)
InChIKeyVPQHZMQDWVABGZ-UHFFFAOYSA-N
XLogP5.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.30
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

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
4-butan-2-yloxy-N-(2-chlorophenyl)benzamide
CID 17141187
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide (CID 17141586) is 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide?
The InChIKey is VPQHZMQDWVABGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-3-11(2)24-14-7-4-12(5-8-14)17(23)22-18(25)21-16-10-13(19)6-9-15(16)20/h4-11H,3H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide has a molecular weight of 397.33 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17141586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).