2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H25N5OS — CID 168626637

IUPAC2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCOc1ccc(C=NNc2nc(N)cs2)cc1CN1CCCC1
InChIInChI=1S/C18H25N5OS/c1-2-9-24-16-6-5-14(10-15(16)12-23-7-3-4-8-23)11-20-22-18-21-17(19)13-25-18/h5-6,10-11,13H,2-4,7-9,12,19H2,1H3,(H,21,22)
InChIKeyVYUBNYDUEQEPNR-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.56
Rot. Bonds8

About 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626637) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626637
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCOc1ccc(C=NNc2nc(N)cs2)cc1CN1CCCC1
InChIInChI=1S/C18H25N5OS/c1-2-9-24-16-6-5-14(10-15(16)12-23-7-3-4-8-23)11-20-22-18-21-17(19)13-25-18/h5-6,10-11,13H,2-4,7-9,12,19H2,1H3,(H,21,22)
InChIKeyVYUBNYDUEQEPNR-UHFFFAOYSA-N
XLogP3.56
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
ethyl 2-[2-[2-[[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624434
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
2-N-[[2-(piperidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625974
2-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626098
ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623693
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
CID 168625600
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626637) is 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is CCCOc1ccc(C=NNc2nc(N)cs2)cc1CN1CCCC1.
What is the InChIKey of 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is VYUBNYDUEQEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-2-9-24-16-6-5-14(10-15(16)12-23-7-3-4-8-23)11-20-22-18-21-17(19)13-25-18/h5-6,10-11,13H,2-4,7-9,12,19H2,1H3,(H,21,22).
What are the key properties of 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 359.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).