methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate

C19H27N5S — CID 142948237

IUPACmethyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate
SMILESCCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C19H27N5S/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24)/b22-18-
InChIKeyXBDXVCMDVAEORJ-PYCFMQQDSA-N
MW357.53 g/mol
LogP3.94
Rot. Bonds7

About methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate

methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate (PubChem CID 142948237) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate
PubChem CID142948237
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Namemethyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate
SMILESCCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C19H27N5S/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24)/b22-18-
InChIKeyXBDXVCMDVAEORJ-PYCFMQQDSA-N
XLogP3.94
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanol;methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate;N-methylethanamine
CID 142948236
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307649
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310205
N-(3-bromo-5-methylphenyl)-4-methylpyrimidin-2-amine
CID 67249356
N-(3,4-difluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315178
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 175710527
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate?
The IUPAC name of methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate (CID 142948237) is methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate.
What is the SMILES notation for methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate?
The canonical SMILES for methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate is CCNCC(C)/N=C(\SC)c1ccnc(Nc2cc(C)cc(C)c2)n1.
What is the InChIKey of methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate?
The InChIKey is XBDXVCMDVAEORJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H27N5S/c1-6-20-12-15(4)22-18(25-5)17-7-8-21-19(24-17)23-16-10-13(2)9-14(3)11-16/h7-11,15,20H,6,12H2,1-5H3,(H,21,23,24)/b22-18-.
What are the key properties of methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate?
methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate has a molecular weight of 357.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylanilino)-N-[1-(ethylamino)propan-2-yl]pyrimidine-4-carboximidothioate is sourced from PubChem (CID 142948237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).