4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide

C13H20N2S2 — CID 82178615

IUPAC4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
SMILESCN(C)CCCSCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2S2/c1-15(2)8-3-9-17-10-11-4-6-12(7-5-11)13(14)16/h4-7H,3,8-10H2,1-2H3,(H2,14,16)
InChIKeySAQGEIATUZWDQE-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.51
Rot. Bonds7

About 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide

4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide (PubChem CID 82178615) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
PubChem CID82178615
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
SMILESCN(C)CCCSCc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2S2/c1-15(2)8-3-9-17-10-11-4-6-12(7-5-11)13(14)16/h4-7H,3,8-10H2,1-2H3,(H2,14,16)
InChIKeySAQGEIATUZWDQE-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 118584944
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
4-(3-aminopropylsulfanylmethyl)benzamide
CID 66219578
2-[(4-ethenylphenyl)methylsulfanyl]-N,N-dimethylethanamine
CID 90254503
N'-(2-benzylsulfanylethyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
CID 118585144
2-(4-carbamothioylphenyl)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112659614
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
2-[butyl-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]amino]-N'-hydroxyethanimidamide
CID 123281936

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide (CID 82178615) is 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide is CN(C)CCCSCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide?
The InChIKey is SAQGEIATUZWDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-15(2)8-3-9-17-10-11-4-6-12(7-5-11)13(14)16/h4-7H,3,8-10H2,1-2H3,(H2,14,16).
What are the key properties of 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide?
4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide has a molecular weight of 268.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide is sourced from PubChem (CID 82178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).