1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea

C17H22N4S2 — CID 43076043

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCN(C)c1ncccc1CNC(=S)NCCSc1ccccc1
InChIInChI=1S/C17H22N4S2/c1-21(2)16-14(7-6-10-18-16)13-20-17(22)19-11-12-23-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H2,19,20,22)
InChIKeyRHKGQBSXDPZXGR-UHFFFAOYSA-N
MW346.53 g/mol
LogP2.90
Rot. Bonds7

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 43076043) has the molecular formula C17H22N4S2 and a molecular weight of 346.53 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID43076043
Molecular FormulaC17H22N4S2
Molecular Weight346.53 g/mol
Exact Mass346.13
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
SMILESCN(C)c1ncccc1CNC(=S)NCCSc1ccccc1
InChIInChI=1S/C17H22N4S2/c1-21(2)16-14(7-6-10-18-16)13-20-17(22)19-11-12-23-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H2,19,20,22)
InChIKeyRHKGQBSXDPZXGR-UHFFFAOYSA-N
XLogP2.90
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)thiourea
CID 43076072
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076917
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
2-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylacetamide
CID 119850323
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3,3-diphenylpropanamide
CID 55692566
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylbutanamide
CID 51658349
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076048
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953108

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea (CID 43076043) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea is CN(C)c1ncccc1CNC(=S)NCCSc1ccccc1.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is RHKGQBSXDPZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S2/c1-21(2)16-14(7-6-10-18-16)13-20-17(22)19-11-12-23-15-8-4-3-5-9-15/h3-10H,11-13H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 346.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 43076043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).