4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide

C14H22N2S — CID 39160683

IUPAC4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C14H22N2S/c1-5-16(14(2,3)4)10-11-6-8-12(9-7-11)13(15)17/h6-9H,5,10H2,1-4H3,(H2,15,17)
InChIKeyBBOQAEKBUZFQRI-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.94
Rot. Bonds4

About 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide

4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide (PubChem CID 39160683) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide
PubChem CID39160683
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C14H22N2S/c1-5-16(14(2,3)4)10-11-6-8-12(9-7-11)13(15)17/h6-9H,5,10H2,1-4H3,(H2,15,17)
InChIKeyBBOQAEKBUZFQRI-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
N-benzyl-4-carbamothioyl-N-ethylbenzamide
CID 28983877
4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 61449401
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
2-N-ethyl-2-N-[(4-ethylphenyl)methyl]-2-methylbutane-1,2-diamine
CID 62009172
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61436967
4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
CID 43611189
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 62116338

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide (CID 39160683) is 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1)C(C)(C)C.
What is the InChIKey of 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is BBOQAEKBUZFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-16(14(2,3)4)10-11-6-8-12(9-7-11)13(15)17/h6-9H,5,10H2,1-4H3,(H2,15,17).
What are the key properties of 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide?
4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 39160683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).