1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine

C19H26N4S — CID 146541556

IUPAC1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESCNSc1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C19H26N4S/c1-20-24-17-7-8-18(23-16-5-3-2-4-6-16)19(13-17)22-14-15-9-11-21-12-10-15/h7-13,16,20,22-23H,2-6,14H2,1H3
InChIKeyPQZXGBJYPPQZDK-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.66
Rot. Bonds7

About 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine

1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (PubChem CID 146541556) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
PubChem CID146541556
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESCNSc1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C19H26N4S/c1-20-24-17-7-8-18(23-16-5-3-2-4-6-16)19(13-17)22-14-15-9-11-21-12-10-15/h7-13,16,20,22-23H,2-6,14H2,1H3
InChIKeyPQZXGBJYPPQZDK-UHFFFAOYSA-N
XLogP4.66
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-benzyl-1-N-cyclohexyl-4-methylbenzene-1,2-diamine
CID 178096856
4-N-cyclopentyl-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112909634
N-(pyridin-4-ylmethyl)cyclooctanamine
CID 4722994
tert-butyl 4-[2-[[4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 155680866
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 10971832
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
2-cyclohexyl-4-propan-2-yl-N-(pyridin-4-ylmethyl)aniline
CID 153360503
3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide
CID 146541535
2-bromo-N-cyclohexyl-4-methylsulfanylaniline
CID 135226834
N-amino-N-[[amino-[2-(cyclohexylamino)-5-(methylaminosulfanyl)phenyl]methyl]amino]-1-pyridin-3-ylpiperidin-3-amine
CID 142534944
N-[2-methyl-4-(pyridin-4-ylmethylamino)sulfanylphenyl]acetamide
CID 163508835
4-N-cycloheptyl-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919599

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (CID 146541556) is 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is CNSc1ccc(NC2CCCCC2)c(NCc2ccncc2)c1.
What is the InChIKey of 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is PQZXGBJYPPQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-20-24-17-7-8-18(23-16-5-3-2-4-6-16)19(13-17)22-14-15-9-11-21-12-10-15/h7-13,16,20,22-23H,2-6,14H2,1H3.
What are the key properties of 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 342.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-4-(methylaminosulfanyl)-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 146541556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).