6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine

C23H44ClN5S4 — CID 20504271

IUPAC6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCSN(SCCCCC)c1nc(Cl)nc(N(SCCCCC)SCCCCC)n1
InChIInChI=1S/C23H44ClN5S4/c1-5-9-13-17-30-28(31-18-14-10-6-2)22-25-21(24)26-23(27-22)29(32-19-15-11-7-3)33-20-16-12-8-4/h5-20H2,1-4H3
InChIKeyNHCOQHQXVOSWSB-UHFFFAOYSA-N
MW554.36 g/mol
LogP9.49
Rot. Bonds22

About 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine (PubChem CID 20504271) has the molecular formula C23H44ClN5S4 and a molecular weight of 554.36 g/mol. Its IUPAC name is 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine
PubChem CID20504271
Molecular FormulaC23H44ClN5S4
Molecular Weight554.36 g/mol
Exact Mass553.22
IUPAC Name6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCSN(SCCCCC)c1nc(Cl)nc(N(SCCCCC)SCCCCC)n1
InChIInChI=1S/C23H44ClN5S4/c1-5-9-13-17-30-28(31-18-14-10-6-2)22-25-21(24)26-23(27-22)29(32-19-15-11-7-3)33-20-16-12-8-4/h5-20H2,1-4H3
InChIKeyNHCOQHQXVOSWSB-UHFFFAOYSA-N
XLogP9.49
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.36
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-chloro-2-N,2-N,4-N,4-N-tetrakis(hexylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 54106974
6-chloro-2-N,4-N-dimethyl-2-N,4-N-dioctadecyl-1,3,5-triazine-2,4-diamine
CID 3681496
4,6-dichloro-N,N-dipentyl-1,3,5-triazin-2-amine
CID 178072208
4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
CID 3103368
2-N,2-N,4-N,4-N-tetrakis(propylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 20504239
2-N,2-N,4-N,4-N-tetrakis(butoxymethyl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 139712262
4,6-dichloro-N,N-bis(1,1-dideuteriobutyl)-1,3,5-triazin-2-amine
CID 169438788
4-N-butyl-6-chloro-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 62870530
6-chloro-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 172755084
8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
CID 164898661
6-[(4-chloro-6-tetradecylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]hexan-1-ol
CID 164898666
2,4-dichloro-6-[(Z)-octadec-9-enyl]sulfanyl-1,3,5-triazine
CID 163547885

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine (CID 20504271) is 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine is CCCCCSN(SCCCCC)c1nc(Cl)nc(N(SCCCCC)SCCCCC)n1.
What is the InChIKey of 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NHCOQHQXVOSWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44ClN5S4/c1-5-9-13-17-30-28(31-18-14-10-6-2)22-25-21(24)26-23(27-22)29(32-19-15-11-7-3)33-20-16-12-8-4/h5-20H2,1-4H3.
What are the key properties of 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 554.36 g/mol, XLogP of 9.49, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N,4-N,4-N-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 20504271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).