[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol

C13H18N4OS — CID 140695153

IUPAC[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol
SMILESCOc1c(C)cnc(Cn2ccc(NCS)n2)c1C
InChIInChI=1S/C13H18N4OS/c1-9-6-14-11(10(2)13(9)18-3)7-17-5-4-12(16-17)15-8-19/h4-6,19H,7-8H2,1-3H3,(H,15,16)
InChIKeyLFVMMIIMOWTMRR-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.25
Rot. Bonds5

About [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol

[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol (PubChem CID 140695153) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol.

Molecular Properties

Compound Name[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol
PubChem CID140695153
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol
SMILESCOc1c(C)cnc(Cn2ccc(NCS)n2)c1C
InChIInChI=1S/C13H18N4OS/c1-9-6-14-11(10(2)13(9)18-3)7-17-5-4-12(16-17)15-8-19/h4-6,19H,7-8H2,1-3H3,(H,15,16)
InChIKeyLFVMMIIMOWTMRR-UHFFFAOYSA-N
XLogP2.25
TPSA51.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62731017
2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 62729474
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 81448896
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidin-4-one
CID 115679486
3-(aminomethyl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyridin-2-one
CID 107017591
N-[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192341
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 62732030
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604585
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-ol
CID 62021333
N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2-thiazole-5-carboxamide
CID 138017039
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]morpholine
CID 171130228
[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]imidazol-2-yl]methanamine
CID 55048942

Frequently Asked Questions

What is the IUPAC name of [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol?
The IUPAC name of [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol (CID 140695153) is [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol.
What is the SMILES notation for [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol?
The canonical SMILES for [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol is COc1c(C)cnc(Cn2ccc(NCS)n2)c1C.
What is the InChIKey of [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol?
The InChIKey is LFVMMIIMOWTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-6-14-11(10(2)13(9)18-3)7-17-5-4-12(16-17)15-8-19/h4-6,19H,7-8H2,1-3H3,(H,15,16).
What are the key properties of [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol?
[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol has a molecular weight of 278.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol is sourced from PubChem (CID 140695153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).