tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate

C15H28N2O2S — CID 107238022

IUPACtert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
SMILESCC1(C)CSCC(NC2CC2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O2S/c1-14(2,3)19-13(18)17-12-6-11(12)16-10-7-15(4,5)9-20-8-10/h10-12,16H,6-9H2,1-5H3,(H,17,18)
InChIKeyVSFCCSRRJIBKNG-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate

tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate (PubChem CID 107238022) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
PubChem CID107238022
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Nametert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
SMILESCC1(C)CSCC(NC2CC2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O2S/c1-14(2,3)19-13(18)17-12-6-11(12)16-10-7-15(4,5)9-20-8-10/h10-12,16H,6-9H2,1-5H3,(H,17,18)
InChIKeyVSFCCSRRJIBKNG-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
CID 107241721
tert-butyl N-[2-[(3,3,5-trimethylcyclohexyl)amino]cyclopropyl]carbamate
CID 107237944
tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
CID 107237157
tert-butyl N-[2-[(5-methylthiolan-3-yl)amino]cyclopropyl]carbamate
CID 107237589
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107237709
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
CID 107247036
tert-butyl N-[2-[(3-methoxycyclobutyl)amino]cyclopropyl]carbamate
CID 107238333
tert-butyl N-[2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]cyclopropyl]carbamate
CID 107237603
tert-butyl N-[2-[(3-methylcyclohexyl)amino]cyclopropyl]carbamate
CID 107238142
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107238283
tert-butyl N-[3,3-dimethyl-5-(oxan-4-ylamino)cyclohexyl]carbamate
CID 167781892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate (CID 107238022) is tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate is CC1(C)CSCC(NC2CC2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate?
The InChIKey is VSFCCSRRJIBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-14(2,3)19-13(18)17-12-6-11(12)16-10-7-15(4,5)9-20-8-10/h10-12,16H,6-9H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate?
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate has a molecular weight of 300.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate is sourced from PubChem (CID 107238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).