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

C13H20N2S — CID 43269754

IUPAC4-[propan-2-yl(propyl)amino]benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)cc1)C(C)C
InChIInChI=1S/C13H20N2S/c1-4-9-15(10(2)3)12-7-5-11(6-8-12)13(14)16/h5-8,10H,4,9H2,1-3H3,(H2,14,16)
InChIKeyIJASKPNTVZQZRA-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.95
Rot. Bonds5

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

4-[propan-2-yl(propyl)amino]benzenecarbothioamide (PubChem CID 43269754) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-[propan-2-yl(propyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[propan-2-yl(propyl)amino]benzenecarbothioamide
PubChem CID43269754
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-[propan-2-yl(propyl)amino]benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)cc1)C(C)C
InChIInChI=1S/C13H20N2S/c1-4-9-15(10(2)3)12-7-5-11(6-8-12)13(14)16/h5-8,10H,4,9H2,1-3H3,(H2,14,16)
InChIKeyIJASKPNTVZQZRA-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
5-[propan-2-yl(propyl)amino]pyridine-2-carbothioamide
CID 115488219
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
4-carbamothioyl-N-propan-2-yl-N-propylbenzamide
CID 43269726
4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55008853
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-(2-aminoethyl)-N-propan-2-yl-N-propylaniline
CID 63783737
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[propan-2-yl(propyl)amino]benzenecarbothioamide (CID 43269754) is 4-[propan-2-yl(propyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[propan-2-yl(propyl)amino]benzenecarbothioamide is CCCN(c1ccc(C(N)=S)cc1)C(C)C.
What is the InChIKey of 4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The InChIKey is IJASKPNTVZQZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-9-15(10(2)3)12-7-5-11(6-8-12)13(14)16/h5-8,10H,4,9H2,1-3H3,(H2,14,16).
What are the key properties of 4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
4-[propan-2-yl(propyl)amino]benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 2.95, 5 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]benzenecarbothioamide is sourced from PubChem (CID 43269754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).