tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate

C17H30N2O2S — CID 103949273

IUPACtert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate
SMILESC#CCSCCNC1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O2S/c1-5-11-22-12-10-18-15-9-7-6-8-14(15)13-19-16(20)21-17(2,3)4/h1,14-15,18H,6-13H2,2-4H3,(H,19,20)
InChIKeyRZISUZXRGZPBFO-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate

tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate (PubChem CID 103949273) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate
PubChem CID103949273
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate
SMILESC#CCSCCNC1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O2S/c1-5-11-22-12-10-18-15-9-7-6-8-14(15)13-19-16(20)21-17(2,3)4/h1,14-15,18H,6-13H2,2-4H3,(H,19,20)
InChIKeyRZISUZXRGZPBFO-UHFFFAOYSA-N
XLogP3.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[2-(cycloheptylmethylamino)cyclopentyl]methyl]carbamate
CID 107251493
tert-butyl N-[[2-[2-(tert-butylamino)ethylamino]cyclohexyl]methyl]carbamate
CID 107446347
tert-butyl N-[[2-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]methyl]carbamate
CID 103695845
tert-butyl N-[[2-[(2-methylcyclopropyl)methylamino]cyclopentyl]methyl]carbamate
CID 115970935
tert-butyl N-[[2-[2-(tert-butylamino)ethylamino]cyclopentyl]methyl]carbamate
CID 107446348
tert-butyl N-[[2-[2-(carbamoylamino)ethylamino]cyclopentyl]methyl]carbamate
CID 83112671
tert-butyl N-[[2-(oxan-4-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695505
tert-butyl N-[[2-(2-methylprop-2-enylamino)cyclopentyl]methyl]carbamate
CID 114615598
tert-butyl N-[[2-(piperidin-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 107251466
tert-butyl N-[[2-[[3-oxo-3-(propylamino)propyl]amino]cyclohexyl]methyl]carbamate
CID 113242209
tert-butyl N-[[2-[[3-(dimethylamino)-3-oxopropyl]amino]cyclopentyl]methyl]carbamate
CID 103695707
tert-butyl N-[[2-(2-methylpentylamino)cyclohexyl]methyl]carbamate
CID 107251414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate (CID 103949273) is tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate is C#CCSCCNC1CCCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate?
The InChIKey is RZISUZXRGZPBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-5-11-22-12-10-18-15-9-7-6-8-14(15)13-19-16(20)21-17(2,3)4/h1,14-15,18H,6-13H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate has a molecular weight of 326.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-prop-2-ynylsulfanylethylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103949273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).