1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine

C12H21N3S — CID 115777699

IUPAC1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(NC2CCSCC2)cn1
InChIInChI=1S/C12H21N3S/c1-12(2,3)15-9-11(8-13-15)14-10-4-6-16-7-5-10/h8-10,14H,4-7H2,1-3H3
InChIKeyNWGZLGNFWVRLGC-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.95
Rot. Bonds2

About 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine

1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine (PubChem CID 115777699) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine
PubChem CID115777699
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(NC2CCSCC2)cn1
InChIInChI=1S/C12H21N3S/c1-12(2,3)15-9-11(8-13-15)14-10-4-6-16-7-5-10/h8-10,14H,4-7H2,1-3H3
InChIKeyNWGZLGNFWVRLGC-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-cyclohexylpyrazol-4-amine
CID 115777696
N-methyl-2-[4-(thian-4-ylamino)pyrazol-1-yl]acetamide
CID 54866384
N-cyclododecyl-1-methylpyrazol-4-amine
CID 43535013
N-(1-tert-butylpyrazol-4-yl)oxolane-2-carboxamide
CID 47463711
2-[4-[(1-tert-butylpyrazol-4-yl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 138042286
N-(1-tert-butylpyrazol-4-yl)-4-(1,3-dithian-2-yl)benzamide
CID 86860524
N-(1-tert-butylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 138992861
N-[4-(pyrazol-1-ylmethyl)phenyl]thian-4-amine
CID 54863506
N-(4-ethylcyclohexyl)-1-methylpyrazol-4-amine
CID 43535007
N-cycloheptyl-1-ethylpyrazol-4-amine
CID 43543541
4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
(3S)-3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 99822971

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine?
The IUPAC name of 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine (CID 115777699) is 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine.
What is the SMILES notation for 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine?
The canonical SMILES for 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine is CC(C)(C)n1cc(NC2CCSCC2)cn1.
What is the InChIKey of 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine?
The InChIKey is NWGZLGNFWVRLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(2,3)15-9-11(8-13-15)14-10-4-6-16-7-5-10/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine?
1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine has a molecular weight of 239.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(thian-4-yl)pyrazol-4-amine is sourced from PubChem (CID 115777699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).