4-(butan-2-ylamino)benzenecarbothioamide

C11H16N2S — CID 3008549

IUPAC4-(butan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2S/c1-3-8(2)13-10-6-4-9(5-7-10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14)
InChIKeyASBKMNSJVZHPDA-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.53
Rot. Bonds4

About 4-(butan-2-ylamino)benzenecarbothioamide

4-(butan-2-ylamino)benzenecarbothioamide (PubChem CID 3008549) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-(butan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(butan-2-ylamino)benzenecarbothioamide
PubChem CID3008549
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name4-(butan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2S/c1-3-8(2)13-10-6-4-9(5-7-10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14)
InChIKeyASBKMNSJVZHPDA-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 4-(butan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(butan-2-ylamino)benzenecarbothioamide (CID 3008549) is 4-(butan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(butan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(butan-2-ylamino)benzenecarbothioamide is CCC(C)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(butan-2-ylamino)benzenecarbothioamide?
The InChIKey is ASBKMNSJVZHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-3-8(2)13-10-6-4-9(5-7-10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14).
What are the key properties of 4-(butan-2-ylamino)benzenecarbothioamide?
4-(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 4-(butan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 3008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).