ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate

C16H18BrN5O3S — CID 1295836

IUPACethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C16H18BrN5O3S/c1-4-25-15(24)10-5-7-11(8-6-10)18-16(26)20-19-14(23)13-12(17)9(2)21-22(13)3/h5-8H,4H2,1-3H3,(H,19,23)(H2,18,20,26)
InChIKeyOXAVMNOAQFAGSS-UHFFFAOYSA-N
MW440.32 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate

ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate (PubChem CID 1295836) has the molecular formula C16H18BrN5O3S and a molecular weight of 440.32 g/mol. Its IUPAC name is ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
PubChem CID1295836
Molecular FormulaC16H18BrN5O3S
Molecular Weight440.32 g/mol
Exact Mass439.03
IUPAC Nameethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C16H18BrN5O3S/c1-4-25-15(24)10-5-7-11(8-6-10)18-16(26)20-19-14(23)13-12(17)9(2)21-22(13)3/h5-8H,4H2,1-3H3,(H,19,23)(H2,18,20,26)
InChIKeyOXAVMNOAQFAGSS-UHFFFAOYSA-N
XLogP2.30
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate
CID 19584606
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
4-bromo-1,3-dimethyl-N-pyridin-4-ylpyrazole-5-carboxamide
CID 19480353
ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
CID 2205360
ethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 973643
ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19480403
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[[[1-(4-bromophenyl)sulfonylpiperidine-4-carbonyl]amino]carbamothioylamino]benzoate
CID 2955027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate (CID 1295836) is ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1.
What is the InChIKey of ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate?
The InChIKey is OXAVMNOAQFAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S/c1-4-25-15(24)10-5-7-11(8-6-10)18-16(26)20-19-14(23)13-12(17)9(2)21-22(13)3/h5-8H,4H2,1-3H3,(H,19,23)(H2,18,20,26).
What are the key properties of ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate?
ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate has a molecular weight of 440.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate is sourced from PubChem (CID 1295836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).