2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide

C13H21N3O2S2 — CID 107108304

IUPAC2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C13H21N3O2S2/c1-9-6-5-7-10(12(14)19)11(9)15-8-13(2,3)16-20(4,17)18/h5-7,15-16H,8H2,1-4H3,(H2,14,19)
InChIKeyKKKBURMYDZHLGP-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.37
Rot. Bonds6

About 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide

2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide (PubChem CID 107108304) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide
PubChem CID107108304
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C13H21N3O2S2/c1-9-6-5-7-10(12(14)19)11(9)15-8-13(2,3)16-20(4,17)18/h5-7,15-16H,8H2,1-4H3,(H2,14,19)
InChIKeyKKKBURMYDZHLGP-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide
CID 63864566
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-(2-carbamothioyl-6-methylanilino)-N,N-diethylpropanamide
CID 107108556
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
CID 107108536
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide (CID 107108304) is 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide?
The InChIKey is KKKBURMYDZHLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-9-6-5-7-10(12(14)19)11(9)15-8-13(2,3)16-20(4,17)18/h5-7,15-16H,8H2,1-4H3,(H2,14,19).
What are the key properties of 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide?
2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide has a molecular weight of 315.46 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).