amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol

C14H25N7S — CID 44631848

IUPACamino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol
SMILESNC(S)c1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIInChI=1S/C14H25N7S/c15-11(22)12-18-13(17-10-4-2-1-3-5-10)20-14(19-12)21-8-6-16-7-9-21/h10-11,16,22H,1-9,15H2,(H,17,18,19,20)
InChIKeyUPDLPLZHKMQXJN-UHFFFAOYSA-N
MW323.47 g/mol
LogP0.91
Rot. Bonds4

About amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol

amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol (PubChem CID 44631848) has the molecular formula C14H25N7S and a molecular weight of 323.47 g/mol. Its IUPAC name is amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Nameamino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol
PubChem CID44631848
Molecular FormulaC14H25N7S
Molecular Weight323.47 g/mol
Exact Mass323.19
IUPAC Nameamino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol
SMILESNC(S)c1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIInChI=1S/C14H25N7S/c15-11(22)12-18-13(17-10-4-2-1-3-5-10)20-14(19-12)21-8-6-16-7-9-21/h10-11,16,22H,1-9,15H2,(H,17,18,19,20)
InChIKeyUPDLPLZHKMQXJN-UHFFFAOYSA-N
XLogP0.91
TPSA91.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(Cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
CID 11471738
[4-(Cyclohexylamino)-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-yl]methylazanium
CID 72200123
4-(Cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazine-2-carbonitrile
CID 11173697
4-[(Cyclohexylamino)methyl]-6-pentylsulfanyl-1,3,5-triazin-2-amine
CID 22349811
N-cyclohexyl-4-methyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 58176234
N-cyclohexyl-4,6-dimethyl-N-[2-(3,3,5,5-tetramethylpiperazin-1-yl)ethyl]-1,3,5-triazin-2-amine
CID 58788047
4-(Cyclohexylamino)-6-(2-methylpiperazin-1-yl)-1,3,5-triazine-2-carbonitrile
CID 69714946
4-(Cyclohexylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2-carbonitrile
CID 69715929
4-[Cyclohexyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
CID 69716271
4-(Cyclohexylamino)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2-carbonitrile
CID 69716606
4-[Cyclohexyl(ethyl)amino]-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
CID 69718553
6-Piperidin-2-yl-1,3,5-triazine-2,4-diamine
CID 126982503

Frequently Asked Questions

What is the IUPAC name of amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol (CID 44631848) is amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol is NC(S)c1nc(NC2CCCCC2)nc(N2CCNCC2)n1.
What is the InChIKey of amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is UPDLPLZHKMQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7S/c15-11(22)12-18-13(17-10-4-2-1-3-5-10)20-14(19-12)21-8-6-16-7-9-21/h10-11,16,22H,1-9,15H2,(H,17,18,19,20).
What are the key properties of amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol?
amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 323.47 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 44631848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).