4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol

C12H21N3OS — CID 110010696

IUPAC4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol
SMILESCc1[nH]ncc1C(C)NCC1(O)CCSCC1
InChIInChI=1S/C12H21N3OS/c1-9(11-7-14-15-10(11)2)13-8-12(16)3-5-17-6-4-12/h7,9,13,16H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyANDUKQKKYRMGNM-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.63
Rot. Bonds4

About 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol

4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol (PubChem CID 110010696) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol
PubChem CID110010696
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol
SMILESCc1[nH]ncc1C(C)NCC1(O)CCSCC1
InChIInChI=1S/C12H21N3OS/c1-9(11-7-14-15-10(11)2)13-8-12(16)3-5-17-6-4-12/h7,9,13,16H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyANDUKQKKYRMGNM-UHFFFAOYSA-N
XLogP1.63
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol with MolForge

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Related Compounds

N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-4-amine
CID 60762357
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-4-amine
CID 60762473
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-oxothian-4-amine
CID 61564167
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-oxothian-4-amine
CID 62040896
3-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pentan-3-ol
CID 62060513
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
CID 62871633
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine
CID 62871833
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]butan-2-ol
CID 64282399
2-methyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]butan-2-ol
CID 65337632
4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
CID 79947863
4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine
CID 79948533
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
CID 79956862

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol (CID 110010696) is 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol is Cc1[nH]ncc1C(C)NCC1(O)CCSCC1.
What is the InChIKey of 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol?
The InChIKey is ANDUKQKKYRMGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(11-7-14-15-10(11)2)13-8-12(16)3-5-17-6-4-12/h7,9,13,16H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol?
4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol has a molecular weight of 255.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]methyl]thian-4-ol is sourced from PubChem (CID 110010696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).