cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide

C16H21NOS2 — CID 15317049

IUPACcis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)Nc2ccccc2)[C@@H]1C1SCCCS1
InChIInChI=1S/C16H21NOS2/c1-16(2)12(13(16)15-19-9-6-10-20-15)14(18)17-11-7-4-3-5-8-11/h3-5,7-8,12-13,15H,6,9-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyHTUHNGZCADABCD-QWHCGFSZSA-N
MW307.48 g/mol
LogP4.09
Rot. Bonds3

About cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide

cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide (PubChem CID 15317049) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
PubChem CID15317049
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Namecis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)Nc2ccccc2)[C@@H]1C1SCCCS1
InChIInChI=1S/C16H21NOS2/c1-16(2)12(13(16)15-19-9-6-10-20-15)14(18)17-11-7-4-3-5-8-11/h3-5,7-8,12-13,15H,6,9-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyHTUHNGZCADABCD-QWHCGFSZSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
3-fluoro-3-methyl-N-phenylcyclobutane-1-carboxamide
CID 178058411
4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide
CID 13308369
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
5,5-dimethyl-2-oxo-N-phenyloxolane-3-carboxamide
CID 3473493
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
(1S)-2,2-dichloro-N-phenylcyclopropane-1-carboxamide
CID 7946169
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
(3S)-2,2-dimethyl-5-oxo-N-phenyloxolane-3-carboxamide
CID 929902

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide (CID 15317049) is cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide is CC1(C)[C@H](C(=O)Nc2ccccc2)[C@@H]1C1SCCCS1.
What is the InChIKey of cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide?
The InChIKey is HTUHNGZCADABCD-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-16(2)12(13(16)15-19-9-6-10-20-15)14(18)17-11-7-4-3-5-8-11/h3-5,7-8,12-13,15H,6,9-10H2,1-2H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide?
cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide has a molecular weight of 307.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 15317049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).