1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione

C12H15ClN2S — CID 10198961

IUPAC1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CCCN(C)C1=S
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)15-7-3-6-14(2)12(15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCQCPEDPCASUQNU-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.08
Rot. Bonds1

About 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione

1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione (PubChem CID 10198961) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione
PubChem CID10198961
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CCCN(C)C1=S
InChIInChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)15-7-3-6-14(2)12(15)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCQCPEDPCASUQNU-UHFFFAOYSA-N
XLogP3.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-methylpiperazine-2,5-dione
CID 117026330
3-(5-chloro-2-methylphenyl)-1-methoxy-2-sulfanylideneimidazolidin-4-one
CID 11334740
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
CID 117015369
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
1-(5-chloro-2-methylphenyl)pyrrolidine-2,4-dione
CID 79516418
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione (CID 10198961) is 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione is Cc1ccc(Cl)cc1N1CCCN(C)C1=S.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione?
The InChIKey is CQCPEDPCASUQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-9-4-5-10(13)8-11(9)15-7-3-6-14(2)12(15)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione?
1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione has a molecular weight of 254.79 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-methyl-1,3-diazinane-2-thione is sourced from PubChem (CID 10198961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).