3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide

C20H29N5O2S — CID 59786936

IUPAC3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cc(C(C)(C)C)nn2C)cn1
InChIInChI=1S/C20H29N5O2S/c1-6-7-8-11-27-17-10-9-14(13-21-17)22-19(28)23-18(26)15-12-16(20(2,3)4)24-25(15)5/h9-10,12-13H,6-8,11H2,1-5H3,(H2,22,23,26,28)
InChIKeyCRLITGCDPQHNCC-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.81
Rot. Bonds7

About 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 59786936) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID59786936
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2cc(C(C)(C)C)nn2C)cn1
InChIInChI=1S/C20H29N5O2S/c1-6-7-8-11-27-17-10-9-14(13-21-17)22-19(28)23-18(26)15-12-16(20(2,3)4)24-25(15)5/h9-10,12-13H,6-8,11H2,1-5H3,(H2,22,23,26,28)
InChIKeyCRLITGCDPQHNCC-UHFFFAOYSA-N
XLogP3.81
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 25173247
N-(6-amino-3-pyridinyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119516235
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
6-(2-morpholin-4-ylethoxy)-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700734
(2R)-2-methoxy-2-methyl-N-(6-propoxy-3-pyridinyl)heptanamide
CID 100774890
2-bromo-N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylpropanamide
CID 100773616
(2R)-2-methoxy-N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylhexanamide
CID 100774730
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
(2R)-N-(6-butoxy-3-pyridinyl)-2-methyl-2-propoxyheptanamide
CID 100778152
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide (CID 59786936) is 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2cc(C(C)(C)C)nn2C)cn1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is CRLITGCDPQHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-6-7-8-11-27-17-10-9-14(13-21-17)22-19(28)23-18(26)15-12-16(20(2,3)4)24-25(15)5/h9-10,12-13H,6-8,11H2,1-5H3,(H2,22,23,26,28).
What are the key properties of 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[(6-pentoxy-3-pyridinyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59786936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).