thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate

C17H23NO2S — CID 72612302

IUPACthian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate
SMILESCC(C)(C)C(=NC(=O)OC1CCSCC1)c1ccccc1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)15(13-7-5-4-6-8-13)18-16(19)20-14-9-11-21-12-10-14/h4-8,14H,9-12H2,1-3H3
InChIKeyTYXFBBSIYCSLIZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP4.55
Rot. Bonds2

About thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate

thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate (PubChem CID 72612302) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate.

Molecular Properties

Compound Namethian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate
PubChem CID72612302
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namethian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate
SMILESCC(C)(C)C(=NC(=O)OC1CCSCC1)c1ccccc1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)15(13-7-5-4-6-8-13)18-16(19)20-14-9-11-21-12-10-14/h4-8,14H,9-12H2,1-3H3
InChIKeyTYXFBBSIYCSLIZ-UHFFFAOYSA-N
XLogP4.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate?
The IUPAC name of thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate (CID 72612302) is thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate.
What is the SMILES notation for thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate?
The canonical SMILES for thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate is CC(C)(C)C(=NC(=O)OC1CCSCC1)c1ccccc1.
What is the InChIKey of thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate?
The InChIKey is TYXFBBSIYCSLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-17(2,3)15(13-7-5-4-6-8-13)18-16(19)20-14-9-11-21-12-10-14/h4-8,14H,9-12H2,1-3H3.
What are the key properties of thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate?
thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate has a molecular weight of 305.44 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-yl N-(2,2-dimethyl-1-phenylpropylidene)carbamate is sourced from PubChem (CID 72612302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).