N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine

C13H23N3S — CID 114197696

IUPACN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1C(C)C)C1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3
InChIKeyNRYXHOYXCCNIEL-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.01
Rot. Bonds4

About N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine

N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine (PubChem CID 114197696) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
PubChem CID114197696
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1C(C)C)C1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3
InChIKeyNRYXHOYXCCNIEL-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine
CID 107330811
2-cyclopentyl-N-methyl-1-(2-propan-2-ylpyrazol-3-yl)ethanamine
CID 114198031
N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
CID 107330812
N-methyl-1-(3-methyltriazol-4-yl)-1-(thiolan-2-yl)methanamine
CID 114688765
4-methyl-3-[methylamino(thian-2-yl)methyl]pyridin-2-amine
CID 80627136
N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627643
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255309
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255597
[(2-propylpyrazol-3-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255341
1-(2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626263
[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255449
3-[methylamino(thiolan-2-yl)methyl]pyridin-4-amine
CID 80622128

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The IUPAC name of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine (CID 114197696) is N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine is CNC(c1ccnn1C(C)C)C1CCCCS1.
What is the InChIKey of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The InChIKey is NRYXHOYXCCNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3.
What are the key properties of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine has a molecular weight of 253.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine is sourced from PubChem (CID 114197696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).