tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate

C21H37ClN4O2S — CID 157483893

IUPACtert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
SMILESCCCCCCCCCCSc1nc(Cl)nc(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37ClN4O2S/c1-5-6-7-8-9-10-11-12-16-29-19-25-17(24-18(22)26-19)14-13-15-23-20(27)28-21(2,3)4/h5-16H2,1-4H3,(H,23,27)
InChIKeyIHWDVLXDBCSYGQ-UHFFFAOYSA-N
MW445.07 g/mol
LogP6.22
Rot. Bonds14

About tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate

tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate (PubChem CID 157483893) has the molecular formula C21H37ClN4O2S and a molecular weight of 445.07 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
PubChem CID157483893
Molecular FormulaC21H37ClN4O2S
Molecular Weight445.07 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate
SMILESCCCCCCCCCCSc1nc(Cl)nc(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37ClN4O2S/c1-5-6-7-8-9-10-11-12-16-29-19-25-17(24-18(22)26-19)14-13-15-23-20(27)28-21(2,3)4/h5-16H2,1-4H3,(H,23,27)
InChIKeyIHWDVLXDBCSYGQ-UHFFFAOYSA-N
XLogP6.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.07
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(decylamino)propyl]carbamate
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tert-butyl N-[2-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]carbamate
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tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
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tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
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tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
O-(4-chloro-6-octadecylsulfanyl-1,3,5-triazin-2-yl) 2-butyloctanethioate
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dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 88906604
[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
CID 130218254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate (CID 157483893) is tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate is CCCCCCCCCCSc1nc(Cl)nc(CCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate?
The InChIKey is IHWDVLXDBCSYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN4O2S/c1-5-6-7-8-9-10-11-12-16-29-19-25-17(24-18(22)26-19)14-13-15-23-20(27)28-21(2,3)4/h5-16H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate?
tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate has a molecular weight of 445.07 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)propyl]carbamate is sourced from PubChem (CID 157483893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).