4-(pentan-2-ylamino)benzenecarbothioamide

C12H18N2S — CID 3008551

IUPAC4-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-3-4-9(2)14-11-7-5-10(6-8-11)12(13)15/h5-9,14H,3-4H2,1-2H3,(H2,13,15)
InChIKeyPDTUAWIFCFKLEB-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.92
Rot. Bonds5

About 4-(pentan-2-ylamino)benzenecarbothioamide

4-(pentan-2-ylamino)benzenecarbothioamide (PubChem CID 3008551) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-(pentan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(pentan-2-ylamino)benzenecarbothioamide
PubChem CID3008551
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-3-4-9(2)14-11-7-5-10(6-8-11)12(13)15/h5-9,14H,3-4H2,1-2H3,(H2,13,15)
InChIKeyPDTUAWIFCFKLEB-UHFFFAOYSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.92
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-(pentan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(pentan-2-ylamino)benzenecarbothioamide (CID 3008551) is 4-(pentan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(pentan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(pentan-2-ylamino)benzenecarbothioamide is CCCC(C)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(pentan-2-ylamino)benzenecarbothioamide?
The InChIKey is PDTUAWIFCFKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-4-9(2)14-11-7-5-10(6-8-11)12(13)15/h5-9,14H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of 4-(pentan-2-ylamino)benzenecarbothioamide?
4-(pentan-2-ylamino)benzenecarbothioamide has a molecular weight of 222.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 3008551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).