3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine

C13H24N4S — CID 79952313

IUPAC3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine
SMILESCC1SCCCC1(CN)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H24N4S/c1-11-13(10-14,5-4-6-18-11)16(2)8-12-7-15-17(3)9-12/h7,9,11H,4-6,8,10,14H2,1-3H3
InChIKeyPCICOUWQSVYHIT-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.46
Rot. Bonds4

About 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine

3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine (PubChem CID 79952313) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine
PubChem CID79952313
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine
SMILESCC1SCCCC1(CN)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H24N4S/c1-11-13(10-14,5-4-6-18-11)16(2)8-12-7-15-17(3)9-12/h7,9,11H,4-6,8,10,14H2,1-3H3
InChIKeyPCICOUWQSVYHIT-UHFFFAOYSA-N
XLogP1.46
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 61438311
1-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 79521086
3-(aminomethyl)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)thian-3-amine
CID 79957696
1-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propylcyclohexan-1-amine
CID 61438543
3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
CID 81059407
3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine
CID 79956979
1-(aminomethyl)-N-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 62128099
methyl 1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexane-1-carboxylate
CID 75433750
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 65009934
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 62126227
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
N'-cyclobutyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 102875260

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine (CID 79952313) is 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine is CC1SCCCC1(CN)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine?
The InChIKey is PCICOUWQSVYHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-11-13(10-14,5-4-6-18-11)16(2)8-12-7-15-17(3)9-12/h7,9,11H,4-6,8,10,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine?
3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine has a molecular weight of 268.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine is sourced from PubChem (CID 79952313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).