tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate

C16H32N2O2S — CID 107247036

IUPACtert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
SMILESCC(CCNC1CSCC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2S/c1-12(18-14(19)20-15(2,3)4)7-8-17-13-9-16(5,6)11-21-10-13/h12-13,17H,7-11H2,1-6H3,(H,18,19)
InChIKeyCNIUYBWJIKWUFD-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate

tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate (PubChem CID 107247036) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
PubChem CID107247036
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Nametert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate
SMILESCC(CCNC1CSCC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O2S/c1-12(18-14(19)20-15(2,3)4)7-8-17-13-9-16(5,6)11-21-10-13/h12-13,17H,7-11H2,1-6H3,(H,18,19)
InChIKeyCNIUYBWJIKWUFD-UHFFFAOYSA-N
XLogP3.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]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-[(5,5-dimethylthian-3-yl)amino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257212
tert-butyl N-[(5,5-dimethylthian-3-yl)amino]carbamate
CID 107237157
tert-butyl N-[4-(azetidin-3-ylamino)butan-2-yl]carbamate
CID 107247078
tert-butyl N-[4-[(2,2-dimethyloxan-4-yl)amino]butan-2-yl]carbamate
CID 107247031
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
CID 107241721
tert-butyl N-[1-(thietan-3-ylamino)propan-2-yl]carbamate
CID 130671790
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
tert-butyl N-[4-[(4-methylcycloheptyl)amino]butan-2-yl]carbamate
CID 107246964
tert-butyl N-[4-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
CID 107247033
tert-butyl N-[4-[(2-ethyloxan-4-yl)amino]butan-2-yl]carbamate
CID 107247104
tert-butyl N-[4-[(1,2,5-trimethylpiperidin-4-yl)amino]butan-2-yl]carbamate
CID 103901731
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate (CID 107247036) is tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate is CC(CCNC1CSCC(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate?
The InChIKey is CNIUYBWJIKWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-12(18-14(19)20-15(2,3)4)7-8-17-13-9-16(5,6)11-21-10-13/h12-13,17H,7-11H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate has a molecular weight of 316.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 107247036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).