2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C18H17N3OS — CID 851608

IUPAC2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1ncccn1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C18H17N3OS/c22-17(12-23-18-19-10-5-11-20-18)21-15-8-3-1-6-13(15)14-7-2-4-9-16(14)21/h1,3,5-6,8,10-11H,2,4,7,9,12H2
InChIKeyULNRQCPFBXJJQQ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.74
Rot. Bonds3

About 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 851608) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID851608
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1ncccn1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C18H17N3OS/c22-17(12-23-18-19-10-5-11-20-18)21-15-8-3-1-6-13(15)14-7-2-4-9-16(14)21/h1,3,5-6,8,10-11H,2,4,7,9,12H2
InChIKeyULNRQCPFBXJJQQ-UHFFFAOYSA-N
XLogP3.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-naphthalen-1-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 935780
Aminopyrimidine deriv. 10
CID 6539888
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402
1-(2,3-Dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 4819309
1-(2-Methylindolin-1-yl)-2-(2-pyrimidylthio)ethanone
CID 16488278
1-(2,3-dimethyl-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 660951
9-(((1-methyl-1H-imidazol-2-yl)sulfanyl)acetyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 750439
2-[4-Ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 656065
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenyl-1H-imidazol-2-ylsulfanyl)-ethanone
CID 1169875
1-[4-[4-[[4-(1-Methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11510156

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 851608) is 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is O=C(CSc1ncccn1)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is ULNRQCPFBXJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c22-17(12-23-18-19-10-5-11-20-18)21-15-8-3-1-6-13(15)14-7-2-4-9-16(14)21/h1,3,5-6,8,10-11H,2,4,7,9,12H2.
What are the key properties of 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 323.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 851608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).