1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea

C19H24N6O3S — CID 9147586

IUPAC1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
SMILESCc1nn(Cc2ccc(C(=O)NNC(=S)NC3CCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3S/c1-12-17(25(27)28)13(2)24(23-12)11-14-7-9-15(10-8-14)18(26)21-22-19(29)20-16-5-3-4-6-16/h7-10,16H,3-6,11H2,1-2H3,(H,21,26)(H2,20,22,29)
InChIKeyFUUWKKIKYZLZNP-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.51
Rot. Bonds5

About 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea

1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea (PubChem CID 9147586) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
PubChem CID9147586
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
SMILESCc1nn(Cc2ccc(C(=O)NNC(=S)NC3CCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3S/c1-12-17(25(27)28)13(2)24(23-12)11-14-7-9-15(10-8-14)18(26)21-22-19(29)20-16-5-3-4-6-16/h7-10,16H,3-6,11H2,1-2H3,(H,21,26)(H2,20,22,29)
InChIKeyFUUWKKIKYZLZNP-UHFFFAOYSA-N
XLogP2.51
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86960953
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945256
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea (CID 9147586) is 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea is Cc1nn(Cc2ccc(C(=O)NNC(=S)NC3CCCC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
The InChIKey is FUUWKKIKYZLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-12-17(25(27)28)13(2)24(23-12)11-14-7-9-15(10-8-14)18(26)21-22-19(29)20-16-5-3-4-6-16/h7-10,16H,3-6,11H2,1-2H3,(H,21,26)(H2,20,22,29).
What are the key properties of 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea?
1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea has a molecular weight of 416.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea is sourced from PubChem (CID 9147586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).