4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide

C14H20N2O2S2 — CID 63865443

IUPAC4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
SMILESCC1CC1CN(C)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S2/c1-10-7-13(10)8-16(2)20(17,18)9-11-3-5-12(6-4-11)14(15)19/h3-6,10,13H,7-9H2,1-2H3,(H2,15,19)
InChIKeyNDPSHWDRTNUNBD-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.74
Rot. Bonds6

About 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide

4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 63865443) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
PubChem CID63865443
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide
SMILESCC1CC1CN(C)S(=O)(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S2/c1-10-7-13(10)8-16(2)20(17,18)9-11-3-5-12(6-4-11)14(15)19/h3-6,10,13H,7-9H2,1-2H3,(H2,15,19)
InChIKeyNDPSHWDRTNUNBD-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]methanesulfonamide
CID 63877718
4-[[methyl(2-methylsulfonylethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 79845686
1-(2-aminophenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]methanesulfonamide
CID 63879084
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 60952320
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
CID 63865442
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81277385
2-[(4-carbamothioylphenyl)methylsulfonyl]-N-methylacetamide
CID 82178533
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740
4-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63858811

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide (CID 63865443) is 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide is CC1CC1CN(C)S(=O)(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is NDPSHWDRTNUNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-10-7-13(10)8-16(2)20(17,18)9-11-3-5-12(6-4-11)14(15)19/h3-6,10,13H,7-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide?
4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 312.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 63865443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).