2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide

C13H21N3S2 — CID 113385733

IUPAC2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NCC(C)N(C)C)c1C(N)=S
InChIInChI=1S/C13H21N3S2/c1-9(16(2)3)8-15-10-6-5-7-11(18-4)12(10)13(14)17/h5-7,9,15H,8H2,1-4H3,(H2,14,17)
InChIKeyHYURNYZRTHQCEX-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide

2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 113385733) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
PubChem CID113385733
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC Name2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NCC(C)N(C)C)c1C(N)=S
InChIInChI=1S/C13H21N3S2/c1-9(16(2)3)8-15-10-6-5-7-11(18-4)12(10)13(14)17/h5-7,9,15H,8H2,1-4H3,(H2,14,17)
InChIKeyHYURNYZRTHQCEX-UHFFFAOYSA-N
XLogP2.40
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 113385759
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337
2-hydroxy-6-methylsulfanylbenzenecarbothioamide
CID 136861846
2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 113385703
2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106339431
2-(2,3-dihydro-1H-inden-2-ylamino)-6-methylsulfanylbenzenecarbothioamide
CID 107854597
2-[(5-methyl-3-pyridinyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 107585631
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 107199804

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide (CID 113385733) is 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(NCC(C)N(C)C)c1C(N)=S.
What is the InChIKey of 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is HYURNYZRTHQCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-9(16(2)3)8-15-10-6-5-7-11(18-4)12(10)13(14)17/h5-7,9,15H,8H2,1-4H3,(H2,14,17).
What are the key properties of 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide?
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 283.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 113385733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).