3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate

C14H14N5O2S- — CID 6927443

IUPAC3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
SMILESCc1nn(C)cc1/C=N\NC(=S)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H15N5O2S/c1-9-11(8-19(2)18-9)7-15-17-14(22)16-12-5-3-4-10(6-12)13(20)21/h3-8H,1-2H3,(H,20,21)(H2,16,17,22)/p-1/b15-7-
InChIKeyHXUBEZURCCDITI-CHHVJCJISA-M
MW316.37 g/mol
LogP0.41
Rot. Bonds4

About 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate

3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 6927443) has the molecular formula C14H14N5O2S- and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
PubChem CID6927443
Molecular FormulaC14H14N5O2S-
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Name3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
SMILESCc1nn(C)cc1/C=N\NC(=S)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H15N5O2S/c1-9-11(8-19(2)18-9)7-15-17-14(22)16-12-5-3-4-10(6-12)13(20)21/h3-8H,1-2H3,(H,20,21)(H2,16,17,22)/p-1/b15-7-
InChIKeyHXUBEZURCCDITI-CHHVJCJISA-M
XLogP0.41
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.41
H-Bond Donors ≤ 52
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

3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 722446
2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
CID 135678789
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 17047876
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
CID 728286
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 3901836

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate (CID 6927443) is 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate is Cc1nn(C)cc1/C=N\NC(=S)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is HXUBEZURCCDITI-CHHVJCJISA-M. The full InChI is InChI=1S/C14H15N5O2S/c1-9-11(8-19(2)18-9)7-15-17-14(22)16-12-5-3-4-10(6-12)13(20)21/h3-8H,1-2H3,(H,20,21)(H2,16,17,22)/p-1/b15-7-.
What are the key properties of 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate?
3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 316.37 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 6927443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).