trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide

C15H15N3OS — CID 165133273

IUPACtrans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cccc(S)c2)n1
InChIInChI=1S/C15H15N3OS/c1-9-5-6-16-14(17-9)12-8-13(12)15(19)18-10-3-2-4-11(20)7-10/h2-7,12-13,20H,8H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyUWHCEUJERNEXGP-STQMWFEESA-N
MW285.37 g/mol
LogP2.82
Rot. Bonds3

About trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide (PubChem CID 165133273) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide
PubChem CID165133273
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Nametrans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cccc(S)c2)n1
InChIInChI=1S/C15H15N3OS/c1-9-5-6-16-14(17-9)12-8-13(12)15(19)18-10-3-2-4-11(20)7-10/h2-7,12-13,20H,8H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyUWHCEUJERNEXGP-STQMWFEESA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-(3-amino-4-fluorophenyl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165131554
trans-(1S,2S)-N-(4,6-dichloropyrimidin-2-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165131540
trans-(1S,2S)-N-(6-chloropyrimidin-4-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132393
1-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]ethanone
CID 165134383
trans-(1S,2S)-N-(5-chloropyridazin-3-yl)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165132826
trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
CID 165133476
ethyl (1S)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 171735423
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99800995
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99801001
[3-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-6-yl]carbamic acid
CID 174172696
N-(3-sulfanylphenyl)oxetane-3-carboxamide
CID 142573853
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide (CID 165133273) is trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cccc(S)c2)n1.
What is the InChIKey of trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide?
The InChIKey is UWHCEUJERNEXGP-STQMWFEESA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-5-6-16-14(17-9)12-8-13(12)15(19)18-10-3-2-4-11(20)7-10/h2-7,12-13,20H,8H2,1H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methylpyrimidin-2-yl)-N-(3-sulfanylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165133273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).