2-(butan-2-ylamino)benzenecarbothioamide

C11H16N2S — CID 43199919

IUPAC2-(butan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)Nc1ccccc1C(N)=S
InChIInChI=1S/C11H16N2S/c1-3-8(2)13-10-7-5-4-6-9(10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14)
InChIKeyWRMZNRMTULDENX-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.53
Rot. Bonds4

About 2-(butan-2-ylamino)benzenecarbothioamide

2-(butan-2-ylamino)benzenecarbothioamide (PubChem CID 43199919) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(butan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)benzenecarbothioamide
PubChem CID43199919
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-(butan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)Nc1ccccc1C(N)=S
InChIInChI=1S/C11H16N2S/c1-3-8(2)13-10-7-5-4-6-9(10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14)
InChIKeyWRMZNRMTULDENX-UHFFFAOYSA-N
XLogP2.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-(butan-2-ylamino)benzenecarbothioamide (CID 43199919) is 2-(butan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(butan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-(butan-2-ylamino)benzenecarbothioamide is CCC(C)Nc1ccccc1C(N)=S.
What is the InChIKey of 2-(butan-2-ylamino)benzenecarbothioamide?
The InChIKey is WRMZNRMTULDENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-3-8(2)13-10-7-5-4-6-9(10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14).
What are the key properties of 2-(butan-2-ylamino)benzenecarbothioamide?
2-(butan-2-ylamino)benzenecarbothioamide has a molecular weight of 208.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 43199919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).