3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide

C15H24N2O2S2 — CID 61467887

IUPAC3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCCCCC(C)NS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S2/c1-3-4-5-7-12(2)17-21(18,19)11-13-8-6-9-14(10-13)15(16)20/h6,8-10,12,17H,3-5,7,11H2,1-2H3,(H2,16,20)
InChIKeyZDBHDNSNBFNODE-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.71
Rot. Bonds9

About 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide

3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 61467887) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID61467887
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESCCCCCC(C)NS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S2/c1-3-4-5-7-12(2)17-21(18,19)11-13-8-6-9-14(10-13)15(16)20/h6,8-10,12,17H,3-5,7,11H2,1-2H3,(H2,16,20)
InChIKeyZDBHDNSNBFNODE-UHFFFAOYSA-N
XLogP2.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
N-pentan-2-yl-1-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 106046672
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide (CID 61467887) is 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide is CCCCCC(C)NS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is ZDBHDNSNBFNODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-3-4-5-7-12(2)17-21(18,19)11-13-8-6-9-14(10-13)15(16)20/h6,8-10,12,17H,3-5,7,11H2,1-2H3,(H2,16,20).
What are the key properties of 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide?
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 328.50 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 61467887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).