2-(3-ethylpentan-3-ylamino)benzenecarbothioamide

C14H22N2S — CID 65043708

IUPAC2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)(CC)Nc1ccccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-4-14(5-2,6-3)16-12-10-8-7-9-11(12)13(15)17/h7-10,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyXZCJADBHLMYHEQ-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.70
Rot. Bonds6

About 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide

2-(3-ethylpentan-3-ylamino)benzenecarbothioamide (PubChem CID 65043708) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
PubChem CID65043708
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)(CC)Nc1ccccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-4-14(5-2,6-3)16-12-10-8-7-9-11(12)13(15)17/h7-10,16H,4-6H2,1-3H3,(H2,15,17)
InChIKeyXZCJADBHLMYHEQ-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)benzenecarbothioamide
CID 28600889
2-[3-(aminomethyl)pentan-3-ylamino]benzamide
CID 63886829
4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107935049
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
N-(2-carbamothioylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]acetamide
CID 63981248
2-(diethylsulfamoylamino)benzenecarbothioamide
CID 28785092
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-[(2-amino-2-ethylbutyl)amino]benzamide
CID 113283240
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
2-(4-butylanilino)benzenecarbothioamide
CID 43378508

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide (CID 65043708) is 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide is CCC(CC)(CC)Nc1ccccc1C(N)=S.
What is the InChIKey of 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide?
The InChIKey is XZCJADBHLMYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-14(5-2,6-3)16-12-10-8-7-9-11(12)13(15)17/h7-10,16H,4-6H2,1-3H3,(H2,15,17).
What are the key properties of 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide?
2-(3-ethylpentan-3-ylamino)benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 65043708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).