N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

C15H27N3S2 — CID 115387314

IUPACN-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1CCC)C1SCCSC1C
InChIInChI=1S/C15H27N3S2/c1-4-7-16-14(15-12(3)19-10-11-20-15)13-6-8-17-18(13)9-5-2/h6,8,12,14-16H,4-5,7,9-11H2,1-3H3
InChIKeyIPSDKSGOGFTBTC-UHFFFAOYSA-N
MW313.54 g/mol
LogP3.57
Rot. Bonds7

About N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 115387314) has the molecular formula C15H27N3S2 and a molecular weight of 313.54 g/mol. Its IUPAC name is N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID115387314
Molecular FormulaC15H27N3S2
Molecular Weight313.54 g/mol
Exact Mass313.16
IUPAC NameN-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1CCC)C1SCCSC1C
InChIInChI=1S/C15H27N3S2/c1-4-7-16-14(15-12(3)19-10-11-20-15)13-6-8-17-18(13)9-5-2/h6,8,12,14-16H,4-5,7,9-11H2,1-3H3
InChIKeyIPSDKSGOGFTBTC-UHFFFAOYSA-N
XLogP3.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]hydrazine
CID 105259494
N-[(4-methylcyclohexyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 63974485
N-[1,4-oxathian-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79963660
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
[(2-propylpyrazol-3-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255341
N-[(2,2-dimethylcyclohexyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 107188801
N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627643
2,2-dimethyl-N-propyl-1-(2-propylpyrazol-3-yl)propan-1-amine
CID 63974473
[(2-methylcyclopropyl)-(2-propylpyrazol-3-yl)methyl]hydrazine
CID 105234801

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine (CID 115387314) is N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccnn1CCC)C1SCCSC1C.
What is the InChIKey of N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is IPSDKSGOGFTBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S2/c1-4-7-16-14(15-12(3)19-10-11-20-15)13-6-8-17-18(13)9-5-2/h6,8,12,14-16H,4-5,7,9-11H2,1-3H3.
What are the key properties of N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 313.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115387314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).