N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide

C19H24N2S2 — CID 12952027

IUPACN-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
SMILESCN(C)Cc1cccc(CSCCNC(=S)c2ccccc2)c1
InChIInChI=1S/C19H24N2S2/c1-21(2)14-16-7-6-8-17(13-16)15-23-12-11-20-19(22)18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,20,22)
InChIKeySRVDIQUEJSLGBJ-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide

N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide (PubChem CID 12952027) has the molecular formula C19H24N2S2 and a molecular weight of 344.55 g/mol. Its IUPAC name is N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
PubChem CID12952027
Molecular FormulaC19H24N2S2
Molecular Weight344.55 g/mol
Exact Mass344.14
IUPAC NameN-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
SMILESCN(C)Cc1cccc(CSCCNC(=S)c2ccccc2)c1
InChIInChI=1S/C19H24N2S2/c1-21(2)14-16-7-6-8-17(13-16)15-23-12-11-20-19(22)18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,20,22)
InChIKeySRVDIQUEJSLGBJ-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.95
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

1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88527905
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
N-(2-benzylsulfanylethyl)-3-(ethylsulfamoyl)benzamide
CID 32965738
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
3-[(dimethylamino)methyl]-N-phenylaniline
CID 173320558

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide?
The IUPAC name of N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide (CID 12952027) is N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide.
What is the SMILES notation for N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide?
The canonical SMILES for N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide is CN(C)Cc1cccc(CSCCNC(=S)c2ccccc2)c1.
What is the InChIKey of N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide?
The InChIKey is SRVDIQUEJSLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S2/c1-21(2)14-16-7-6-8-17(13-16)15-23-12-11-20-19(22)18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide?
N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide has a molecular weight of 344.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide is sourced from PubChem (CID 12952027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).