tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate

C16H30N2O2S — CID 103885582

IUPACtert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC1CCCSC1)C1CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18(14-7-8-14)10-5-9-17-13-6-4-11-21-12-13/h13-14,17H,4-12H2,1-3H3
InChIKeyKGCALLASZKXXMI-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate

tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate (PubChem CID 103885582) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
PubChem CID103885582
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC1CCCSC1)C1CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18(14-7-8-14)10-5-9-17-13-6-4-11-21-12-13/h13-14,17H,4-12H2,1-3H3
InChIKeyKGCALLASZKXXMI-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
CID 107245630
tert-butyl N-cyclopropyl-N-[3-[(4-methoxycyclohexyl)amino]propyl]carbamate
CID 104530154
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopropyl-N-[2-(oxepan-4-ylamino)ethyl]carbamate
CID 103894802
tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate
CID 107246381
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
CID 122084398
tert-butyl N-cyclopropyl-N-[2-[(3-methoxycyclobutyl)amino]ethyl]carbamate
CID 104871326
tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate (CID 103885582) is tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCCNC1CCCSC1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate?
The InChIKey is KGCALLASZKXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18(14-7-8-14)10-5-9-17-13-6-4-11-21-12-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate?
tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate is sourced from PubChem (CID 103885582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).