4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide

C14H22N2S — CID 43269597

IUPAC4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)cc1)C(C)C
InChIInChI=1S/C14H22N2S/c1-4-9-16(11(2)3)10-12-5-7-13(8-6-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyZCHLWWNGINXOAF-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.94
Rot. Bonds6

About 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide

4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide (PubChem CID 43269597) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
PubChem CID43269597
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)cc1)C(C)C
InChIInChI=1S/C14H22N2S/c1-4-9-16(11(2)3)10-12-5-7-13(8-6-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyZCHLWWNGINXOAF-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide (CID 43269597) is 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide is CCCN(Cc1ccc(C(N)=S)cc1)C(C)C.
What is the InChIKey of 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The InChIKey is ZCHLWWNGINXOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-9-16(11(2)3)10-12-5-7-13(8-6-12)14(15)17/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17).
What are the key properties of 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43269597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).