2-(tert-butylamino)benzenecarbothioamide

C11H16N2S — CID 28600889

IUPAC2-(tert-butylamino)benzenecarbothioamide
SMILESCC(C)(C)Nc1ccccc1C(N)=S
InChIInChI=1S/C11H16N2S/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7,13H,1-3H3,(H2,12,14)
InChIKeyGPIHMEJTDSMROG-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.53
Rot. Bonds2

About 2-(tert-butylamino)benzenecarbothioamide

2-(tert-butylamino)benzenecarbothioamide (PubChem CID 28600889) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(tert-butylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(tert-butylamino)benzenecarbothioamide
PubChem CID28600889
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-(tert-butylamino)benzenecarbothioamide
SMILESCC(C)(C)Nc1ccccc1C(N)=S
InChIInChI=1S/C11H16N2S/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7,13H,1-3H3,(H2,12,14)
InChIKeyGPIHMEJTDSMROG-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.53
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-(3-ethylpentan-3-ylamino)benzenecarbothioamide
CID 65043708
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-(tert-butylamino)phenol
CID 70671108
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 62409950
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)benzenecarbothioamide?
The IUPAC name of 2-(tert-butylamino)benzenecarbothioamide (CID 28600889) is 2-(tert-butylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(tert-butylamino)benzenecarbothioamide?
The canonical SMILES for 2-(tert-butylamino)benzenecarbothioamide is CC(C)(C)Nc1ccccc1C(N)=S.
What is the InChIKey of 2-(tert-butylamino)benzenecarbothioamide?
The InChIKey is GPIHMEJTDSMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-11(2,3)13-9-7-5-4-6-8(9)10(12)14/h4-7,13H,1-3H3,(H2,12,14).
What are the key properties of 2-(tert-butylamino)benzenecarbothioamide?
2-(tert-butylamino)benzenecarbothioamide has a molecular weight of 208.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)benzenecarbothioamide is sourced from PubChem (CID 28600889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).