2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H25N5OS — CID 21041716

IUPAC2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cnc3cc(C)nn3c2C)cc1
InChIInChI=1S/C21H25N5OS/c1-4-5-6-7-16-8-10-17(11-9-16)23-21(28)24-20(27)18-13-22-19-12-14(2)25-26(19)15(18)3/h8-13H,4-7H2,1-3H3,(H2,23,24,27,28)
InChIKeyTVNGWSSPWVDGIH-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.21
Rot. Bonds6

About 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 21041716) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID21041716
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cnc3cc(C)nn3c2C)cc1
InChIInChI=1S/C21H25N5OS/c1-4-5-6-7-16-8-10-17(11-9-16)23-21(28)24-20(27)18-13-22-19-12-14(2)25-26(19)15(18)3/h8-13H,4-7H2,1-3H3,(H2,23,24,27,28)
InChIKeyTVNGWSSPWVDGIH-UHFFFAOYSA-N
XLogP4.21
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide
CID 21041739
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 21041859
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8564466
1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 59700875
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448499
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 21041716) is 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2cnc3cc(C)nn3c2C)cc1.
What is the InChIKey of 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is TVNGWSSPWVDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-5-6-7-16-8-10-17(11-9-16)23-21(28)24-20(27)18-13-22-19-12-14(2)25-26(19)15(18)3/h8-13H,4-7H2,1-3H3,(H2,23,24,27,28).
What are the key properties of 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21041716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).