2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide

C14H22N2S2 — CID 113385703

IUPAC2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCCC(C)N(CC)c1cccc(SC)c1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-5-10(3)16(6-2)11-8-7-9-12(18-4)13(11)14(15)17/h7-10H,5-6H2,1-4H3,(H2,15,17)
InChIKeyGGRTYQRKJNIEDQ-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.67
Rot. Bonds6

About 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide

2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 113385703) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide
PubChem CID113385703
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCCC(C)N(CC)c1cccc(SC)c1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-5-10(3)16(6-2)11-8-7-9-12(18-4)13(11)14(15)17/h7-10H,5-6H2,1-4H3,(H2,15,17)
InChIKeyGGRTYQRKJNIEDQ-UHFFFAOYSA-N
XLogP3.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.67
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

2-hydroxy-6-methylsulfanylbenzenecarbothioamide
CID 136861846
2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 107199804
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-[ethyl(2-methylpropyl)amino]-6-methylsulfanylbenzenecarboximidamide
CID 113385837
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
1-[2-[butan-2-yl(ethyl)amino]-6-fluorophenyl]ethanol
CID 43506187
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
1-[2-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 43510195
2-(2-aminopropyl)-N-butan-2-yl-N-ethyl-3-fluoroaniline
CID 114065954
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide (CID 113385703) is 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide is CCC(C)N(CC)c1cccc(SC)c1C(N)=S.
What is the InChIKey of 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is GGRTYQRKJNIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-5-10(3)16(6-2)11-8-7-9-12(18-4)13(11)14(15)17/h7-10H,5-6H2,1-4H3,(H2,15,17).
What are the key properties of 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide?
2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 282.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(ethyl)amino]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 113385703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).