4-[[methyl(propyl)amino]methyl]benzenecarbothioamide

C12H18N2S — CID 43271278

IUPAC4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-3-8-14(2)9-10-4-6-11(7-5-10)12(13)15/h4-7H,3,8-9H2,1-2H3,(H2,13,15)
InChIKeyIMOFWDZDOOZDID-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.16
Rot. Bonds5

About 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide

4-[[methyl(propyl)amino]methyl]benzenecarbothioamide (PubChem CID 43271278) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
PubChem CID43271278
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2S/c1-3-8-14(2)9-10-4-6-11(7-5-10)12(13)15/h4-7H,3,8-9H2,1-2H3,(H2,13,15)
InChIKeyIMOFWDZDOOZDID-UHFFFAOYSA-N
XLogP2.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.16
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

4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800
N-[[4-(aminomethyl)phenyl]methyl]-N-methylpropan-1-amine
CID 43270951
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 43526308
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
4-[[tert-butyl(ethyl)amino]methyl]benzenecarbothioamide
CID 39160683

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide (CID 43271278) is 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide is CCCN(C)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide?
The InChIKey is IMOFWDZDOOZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-8-14(2)9-10-4-6-11(7-5-10)12(13)15/h4-7H,3,8-9H2,1-2H3,(H2,13,15).
What are the key properties of 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide?
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide has a molecular weight of 222.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(propyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43271278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).