3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea

C19H25N5O2S2 — CID 9148003

IUPAC3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\N(C)C(=S)NCc1ccccc1
InChIInChI=1S/C19H25N5O2S2/c1-14-18(15(2)24(22-14)17-9-10-28(25,26)13-17)12-21-23(3)19(27)20-11-16-7-5-4-6-8-16/h4-8,12,17H,9-11,13H2,1-3H3,(H,20,27)/b21-12-/t17-/m0/s1
InChIKeyZVEGMAAUXDLTEH-WCEBZYJUSA-N
MW419.58 g/mol
LogP2.20
Rot. Bonds5

About 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea

3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea (PubChem CID 9148003) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
PubChem CID9148003
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\N(C)C(=S)NCc1ccccc1
InChIInChI=1S/C19H25N5O2S2/c1-14-18(15(2)24(22-14)17-9-10-28(25,26)13-17)12-21-23(3)19(27)20-11-16-7-5-4-6-8-16/h4-8,12,17H,9-11,13H2,1-3H3,(H,20,27)/b21-12-/t17-/m0/s1
InChIKeyZVEGMAAUXDLTEH-WCEBZYJUSA-N
XLogP2.20
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 24893362
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-pentylthiourea
CID 9155115
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
(2S)-1-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine
CID 97065298
3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45115458

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea (CID 9148003) is 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\N(C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea?
The InChIKey is ZVEGMAAUXDLTEH-WCEBZYJUSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-14-18(15(2)24(22-14)17-9-10-28(25,26)13-17)12-21-23(3)19(27)20-11-16-7-5-4-6-8-16/h4-8,12,17H,9-11,13H2,1-3H3,(H,20,27)/b21-12-/t17-/m0/s1.
What are the key properties of 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea?
3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea has a molecular weight of 419.58 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea is sourced from PubChem (CID 9148003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).