N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine

C14H25N3S — CID 86787623

IUPACN-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine
SMILESCc1nn(C)c(C)c1CCCNC1CCCSC1
InChIInChI=1S/C14H25N3S/c1-11-14(12(2)17(3)16-11)7-4-8-15-13-6-5-9-18-10-13/h13,15H,4-10H2,1-3H3
InChIKeyVPVZJVPHHKGMAY-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.45
Rot. Bonds5

About N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine

N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine (PubChem CID 86787623) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine
PubChem CID86787623
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine
SMILESCc1nn(C)c(C)c1CCCNC1CCCSC1
InChIInChI=1S/C14H25N3S/c1-11-14(12(2)17(3)16-11)7-4-8-15-13-6-5-9-18-10-13/h13,15H,4-10H2,1-3H3
InChIKeyVPVZJVPHHKGMAY-UHFFFAOYSA-N
XLogP2.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
CID 124616836
N-[3-(1-methylbenzimidazol-2-yl)propyl]thian-3-amine
CID 122559427
N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119620409
N-[3-(4-methylpiperidin-1-yl)propyl]thian-3-amine
CID 62871060
N-(4-methylpentyl)thian-3-amine
CID 62871286
N-[(1-methyltetrazol-5-yl)methyl]thian-3-amine
CID 131140778
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
N-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propyl]cyclopropanamine
CID 79225703
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
CID 115895157
N-[3-(1-methylpiperidin-4-yl)oxypropyl]thian-3-amine
CID 122570256
(3R)-N-(2-piperidin-1-ylethyl)thian-3-amine
CID 94887182
N-(oxolan-2-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63104701

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine?
The IUPAC name of N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine (CID 86787623) is N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine.
What is the SMILES notation for N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine?
The canonical SMILES for N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine is Cc1nn(C)c(C)c1CCCNC1CCCSC1.
What is the InChIKey of N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine?
The InChIKey is VPVZJVPHHKGMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-14(12(2)17(3)16-11)7-4-8-15-13-6-5-9-18-10-13/h13,15H,4-10H2,1-3H3.
What are the key properties of N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine?
N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine has a molecular weight of 267.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]thian-3-amine is sourced from PubChem (CID 86787623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).