1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine

C17H23N7OS2 — CID 145104350

IUPAC1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
SMILESC1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2cnc(OC)nc2)n1
InChIInChI=1S/C13H13N5OS2.C4H10N2/c1-14-8-20-6-10(15-2)11-7-21-12(18-11)9-4-16-13(19-3)17-5-9;1-2-5-4-6-3-1/h4-7H,1-2,8H2,3H3;5-6H,1-4H2/b10-6-;
InChIKeyYNGICDNMLDIQRT-OTUCAILMSA-N
MW405.55 g/mol
LogP2.53
Rot. Bonds7

About 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine

1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine (PubChem CID 145104350) has the molecular formula C17H23N7OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine.

Molecular Properties

Compound Name1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
PubChem CID145104350
Molecular FormulaC17H23N7OS2
Molecular Weight405.55 g/mol
Exact Mass405.14
IUPAC Name1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
SMILESC1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2cnc(OC)nc2)n1
InChIInChI=1S/C13H13N5OS2.C4H10N2/c1-14-8-20-6-10(15-2)11-7-21-12(18-11)9-4-16-13(19-3)17-5-9;1-2-5-4-6-3-1/h4-7H,1-2,8H2,3H3;5-6H,1-4H2/b10-6-;
InChIKeyYNGICDNMLDIQRT-OTUCAILMSA-N
XLogP2.53
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[(Z)-2-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
CID 145104125
1,3-diazinane;N-[[(Z)-2-[2-[6-(2,2-dimethylmorpholin-4-yl)-2-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
CID 145104415
N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105124
4-[(Z)-1-(methylideneamino)-2-[(2-methyl-3-pyridinyl)methylsulfanyl]ethenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
CID 145104358
4-methoxy-2-(1H-pyrazol-4-yl)-1,3-thiazole
CID 159193486
2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 67515702
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 78814618
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 75395541
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 17392431
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329

Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The IUPAC name of 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine (CID 145104350) is 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine.
What is the SMILES notation for 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The canonical SMILES for 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine is C1CNCNC1.C=NCS/C=C(\N=C)c1csc(-c2cnc(OC)nc2)n1.
What is the InChIKey of 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
The InChIKey is YNGICDNMLDIQRT-OTUCAILMSA-N. The full InChI is InChI=1S/C13H13N5OS2.C4H10N2/c1-14-8-20-6-10(15-2)11-7-21-12(18-11)9-4-16-13(19-3)17-5-9;1-2-5-4-6-3-1/h4-7H,1-2,8H2,3H3;5-6H,1-4H2/b10-6-;.
What are the key properties of 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine?
1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine has a molecular weight of 405.55 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine is sourced from PubChem (CID 145104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).