3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C18H21N3O4S2 — CID 17149996

IUPAC3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H21N3O4S2/c1-3-12(2)25-15-6-4-5-13(11-15)17(22)21-18(26)20-14-7-9-16(10-8-14)27(19,23)24/h4-12H,3H2,1-2H3,(H2,19,23,24)(H2,20,21,22,26)
InChIKeyNXFIXRPABJJWBV-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.64
Rot. Bonds6

About 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 17149996) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID17149996
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H21N3O4S2/c1-3-12(2)25-15-6-4-5-13(11-15)17(22)21-18(26)20-14-7-9-16(10-8-14)27(19,23)24/h4-12H,3H2,1-2H3,(H2,19,23,24)(H2,20,21,22,26)
InChIKeyNXFIXRPABJJWBV-UHFFFAOYSA-N
XLogP2.64
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.64
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

3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17149974
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 17149996) is 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is NXFIXRPABJJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-3-12(2)25-15-6-4-5-13(11-15)17(22)21-18(26)20-14-7-9-16(10-8-14)27(19,23)24/h4-12H,3H2,1-2H3,(H2,19,23,24)(H2,20,21,22,26).
What are the key properties of 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17149996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).