1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea

C17H23N5OS — CID 87308855

IUPAC1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)14-10-13(15(23)19-20-16(24)18-4)22(21-14)11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,19,23)(H2,18,20,24)
InChIKeyWLZMFICZJGOWQA-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.97
Rot. Bonds3

About 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea

1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea (PubChem CID 87308855) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
PubChem CID87308855
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)14-10-13(15(23)19-20-16(24)18-4)22(21-14)11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,19,23)(H2,18,20,24)
InChIKeyWLZMFICZJGOWQA-UHFFFAOYSA-N
XLogP1.97
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-tert-butyl-N'-(3-chlorophenyl)pyrazole-5-carbohydrazide
CID 2812493
1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
CID 2744531
N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649047
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
CID 54168180
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
CID 2764907
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 2744524
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-4-(methylamino)butanamide;hydrochloride
CID 119704768

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea (CID 87308855) is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The InChIKey is WLZMFICZJGOWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-17(2,3)14-10-13(15(23)19-20-16(24)18-4)22(21-14)11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,19,23)(H2,18,20,24).
What are the key properties of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea?
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea has a molecular weight of 345.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 87308855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).