N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C17H23N7S2 — CID 145104731

IUPACN-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=N/C(=C\SCNC1=NCCCN1)c1csc(-c2cnn(CCC)c2)n1
InChIInChI=1S/C17H23N7S2/c1-3-7-24-9-13(8-22-24)16-23-15(11-26-16)14(18-2)10-25-12-21-17-19-5-4-6-20-17/h8-11H,2-7,12H2,1H3,(H2,19,20,21)/b14-10-
InChIKeyXBBXMQZDAMCWHV-UVTDQMKNSA-N
MW389.55 g/mol
LogP3.05
Rot. Bonds8

About N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145104731) has the molecular formula C17H23N7S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145104731
Molecular FormulaC17H23N7S2
Molecular Weight389.55 g/mol
Exact Mass389.15
IUPAC NameN-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=N/C(=C\SCNC1=NCCCN1)c1csc(-c2cnn(CCC)c2)n1
InChIInChI=1S/C17H23N7S2/c1-3-7-24-9-13(8-22-24)16-23-15(11-26-16)14(18-2)10-25-12-21-17-19-5-4-6-20-17/h8-11H,2-7,12H2,1H3,(H2,19,20,21)/b14-10-
InChIKeyXBBXMQZDAMCWHV-UVTDQMKNSA-N
XLogP3.05
TPSA79.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(Z)-2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104675
N-[[(Z)-2-[6-[furan-2-ylmethyl(methyl)amino]-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104363
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
N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145104938
1,3-diazinane;N-[[(Z)-2-[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]methanimine
CID 145104350
N-[[(Z)-2-cyclohexyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105022
1-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanamine
CID 103572818
2-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 51101862
N-[2-(4-methylpyrazol-1-yl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 103677227
methyl 2-(1-propylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 103572384
[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine
CID 97178772
ethane;2-(1-phenylpyrazol-4-yl)-N-propyl-N-sulfanyl-1,3-thiazole-4-carboxamide;pyrrolidine
CID 168890493

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145104731) is N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2cnn(CCC)c2)n1.
What is the InChIKey of N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is XBBXMQZDAMCWHV-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H23N7S2/c1-3-7-24-9-13(8-22-24)16-23-15(11-26-16)14(18-2)10-25-12-21-17-19-5-4-6-20-17/h8-11H,2-7,12H2,1H3,(H2,19,20,21)/b14-10-.
What are the key properties of N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 389.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-(methylideneamino)-2-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145104731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).