N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine

C11H20ClN5S — CID 118921914

IUPACN'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine
SMILESCCCCCSc1nc(Cl)nc(NCCCN)n1
InChIInChI=1S/C11H20ClN5S/c1-2-3-4-8-18-11-16-9(12)15-10(17-11)14-7-5-6-13/h2-8,13H2,1H3,(H,14,15,16,17)
InChIKeyMEJUWSLEKSPNCS-UHFFFAOYSA-N
MW289.84 g/mol
LogP2.57
Rot. Bonds9

About N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine

N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine (PubChem CID 118921914) has the molecular formula C11H20ClN5S and a molecular weight of 289.84 g/mol. Its IUPAC name is N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine
PubChem CID118921914
Molecular FormulaC11H20ClN5S
Molecular Weight289.84 g/mol
Exact Mass289.11
IUPAC NameN'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine
SMILESCCCCCSc1nc(Cl)nc(NCCCN)n1
InChIInChI=1S/C11H20ClN5S/c1-2-3-4-8-18-11-16-9(12)15-10(17-11)14-7-5-6-13/h2-8,13H2,1H3,(H,14,15,16,17)
InChIKeyMEJUWSLEKSPNCS-UHFFFAOYSA-N
XLogP2.57
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.84
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dipropetryn
CID 20105
6-ethylsulfanyl-4-N-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 3488386
6-(Methylsulfanyl)-N~2~,N~4~-dipropyl-1,3,5-triazine-2,4-diamine
CID 12876595
6-(Butylsulfanyl)-N~2~,N~4~-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CID 305793
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 54607090
6-(2-Chloro-2-cyanoethylthio)-N,N'-diethyl-1,3,5-triazine-2,4-diamine
CID 608146
2-N,4-N-diethyl-6-ethylsulfanyl-1,3,5-triazine-2,4-diamine
CID 35126
2-[[4-(Ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
CID 35133
4-chloro-N-ethyl-6-ethylsulfanyl-1,3,5-triazin-2-amine
CID 35325
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 426848
2-N-tert-butyl-4-N-ethyl-6-ethylsulfanyl-1,3,5-triazine-2,4-diamine
CID 13935761
4-chloro-N-(2-methylpropyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 14362429

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine (CID 118921914) is N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine is CCCCCSc1nc(Cl)nc(NCCCN)n1.
What is the InChIKey of N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine?
The InChIKey is MEJUWSLEKSPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN5S/c1-2-3-4-8-18-11-16-9(12)15-10(17-11)14-7-5-6-13/h2-8,13H2,1H3,(H,14,15,16,17).
What are the key properties of N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine?
N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine has a molecular weight of 289.84 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 118921914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).