N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

C13H25N3S — CID 103130904

IUPACN-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccn(C)n1
InChIInChI=1S/C13H25N3S/c1-6-8-14-12(10-17-13(2,3)4)11-7-9-16(5)15-11/h7,9,12,14H,6,8,10H2,1-5H3
InChIKeyXZACWPBPFVQULI-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.99
Rot. Bonds6

About N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 103130904) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID103130904
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccn(C)n1
InChIInChI=1S/C13H25N3S/c1-6-8-14-12(10-17-13(2,3)4)11-7-9-16(5)15-11/h7,9,12,14H,6,8,10H2,1-5H3
InChIKeyXZACWPBPFVQULI-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpentan-1-amine
CID 103035714
N-[1,2-bis(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82876021
4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpent-4-en-1-amine
CID 114474920
1-(1-methylpyrazol-3-yl)-N-propylpent-3-yn-1-amine
CID 65198238
N-[2-tert-butylsulfanyl-1-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 65132859
N-ethyl-2-ethylsulfanyl-1-(1-methylpyrazol-3-yl)ethanamine
CID 103130891
N-[2-(furan-2-yl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 83174760
4-ethylsulfonyl-1-(1-methylpyrazol-3-yl)-N-propylbutan-1-amine
CID 65200338
1-(1-methylpyrazol-3-yl)-N-propylhex-5-en-1-amine
CID 65197711
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 79825756
N-[2-tert-butylsulfanyl-1-(1-propylpyrazol-4-yl)ethyl]propan-1-amine
CID 65132582
1-(1-methylpyrazol-3-yl)-3-phenoxy-N-propylpropan-1-amine
CID 103130748

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 103130904) is N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1ccn(C)n1.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is XZACWPBPFVQULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-6-8-14-12(10-17-13(2,3)4)11-7-9-16(5)15-11/h7,9,12,14H,6,8,10H2,1-5H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfanyl-1-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103130904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).