2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate

C16H16N3O3S- — CID 8628603

IUPAC2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate
SMILESCc1cccc(NC(=S)NCc2cc([N+](=O)[O-])ccc2[O-])c1C
InChIInChI=1S/C16H17N3O3S/c1-10-4-3-5-14(11(10)2)18-16(23)17-9-12-8-13(19(21)22)6-7-15(12)20/h3-8,20H,9H2,1-2H3,(H2,17,18,23)/p-1
InChIKeyAQGKWAOCYFUQFG-UHFFFAOYSA-M
MW330.39 g/mol
LogP2.77
Rot. Bonds4

About 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate

2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate (PubChem CID 8628603) has the molecular formula C16H16N3O3S- and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate
PubChem CID8628603
Molecular FormulaC16H16N3O3S-
Molecular Weight330.39 g/mol
Exact Mass330.09
IUPAC Name2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate
SMILESCc1cccc(NC(=S)NCc2cc([N+](=O)[O-])ccc2[O-])c1C
InChIInChI=1S/C16H17N3O3S/c1-10-4-3-5-14(11(10)2)18-16(23)17-9-12-8-13(19(21)22)6-7-15(12)20/h3-8,20H,9H2,1-2H3,(H2,17,18,23)/p-1
InChIKeyAQGKWAOCYFUQFG-UHFFFAOYSA-M
XLogP2.77
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate (CID 8628603) is 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate is Cc1cccc(NC(=S)NCc2cc([N+](=O)[O-])ccc2[O-])c1C.
What is the InChIKey of 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate?
The InChIKey is AQGKWAOCYFUQFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O3S/c1-10-4-3-5-14(11(10)2)18-16(23)17-9-12-8-13(19(21)22)6-7-15(12)20/h3-8,20H,9H2,1-2H3,(H2,17,18,23)/p-1.
What are the key properties of 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate?
2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate has a molecular weight of 330.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate is sourced from PubChem (CID 8628603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).