[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate

C19H25ClN6S2 — CID 1402701

IUPAC[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N(C)C2CCCCC2)n1
InChIInChI=1S/C19H25ClN6S2/c1-12-14(20)9-6-10-15(12)22-18-24-16(23-17(21)25-18)11-28-19(27)26(2)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyMGDMUYQFLIVPFF-UHFFFAOYSA-N
MW437.04 g/mol
LogP4.94
Rot. Bonds5

About [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate

[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate (PubChem CID 1402701) has the molecular formula C19H25ClN6S2 and a molecular weight of 437.04 g/mol. Its IUPAC name is [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate.

Molecular Properties

Compound Name[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate
PubChem CID1402701
Molecular FormulaC19H25ClN6S2
Molecular Weight437.04 g/mol
Exact Mass436.13
IUPAC Name[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N(C)C2CCCCC2)n1
InChIInChI=1S/C19H25ClN6S2/c1-12-14(20)9-6-10-15(12)22-18-24-16(23-17(21)25-18)11-28-19(27)26(2)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyMGDMUYQFLIVPFF-UHFFFAOYSA-N
XLogP4.94
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.04
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-chloro-2-methylphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 6937023
[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
CID 3408055
6-(cyclopentylsulfanylmethyl)-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 8763671
6-N-(3-chloro-2-methylphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 22545486
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
2-N-(2,3-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 893547
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
CID 4014018
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 7651060
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate
CID 7312989
4-N-(3-chloro-2-methylphenyl)-6-cyclohexyloxypyrimidine-4,5-diamine
CID 22545500
6-[[cyclohexyl(methyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78820252
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate?
The IUPAC name of [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate (CID 1402701) is [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate.
What is the SMILES notation for [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate?
The canonical SMILES for [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate is Cc1c(Cl)cccc1Nc1nc(N)nc(CSC(=S)N(C)C2CCCCC2)n1.
What is the InChIKey of [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate?
The InChIKey is MGDMUYQFLIVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6S2/c1-12-14(20)9-6-10-15(12)22-18-24-16(23-17(21)25-18)11-28-19(27)26(2)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate?
[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate has a molecular weight of 437.04 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate is sourced from PubChem (CID 1402701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).