2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

C11H14Cl2N2S — CID 2936645

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1ccccc1CSC1=NCCCN1
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H
InChIKeyIGBYVLPLKYJBGQ-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.34
Rot. Bonds2

About 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 2936645) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID2936645
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1ccccc1CSC1=NCCCN1
InChIInChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H
InChIKeyIGBYVLPLKYJBGQ-UHFFFAOYSA-N
XLogP3.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2996926
2-[(2-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2936217
2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 724187
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
2-Thiazoline, 2-((o-chlorobenzyl)amino)-
CID 3055295
2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 2806596
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660766
2-chloro-6-fluorobenzyl N'-cyano-N-ethylimidothiocarbamate
CID 4290043
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 6602910
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
2-{[(3-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 23685

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 2936645) is 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.Clc1ccccc1CSC1=NCCCN1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is IGBYVLPLKYJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 277.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 2936645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).