(3-nitrophenyl) carbamimidothioate

C7H7N3O2S — CID 102426730

IUPAC(3-nitrophenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O2S/c8-7(9)13-6-3-1-2-5(4-6)10(11)12/h1-4H,(H3,8,9)
InChIKeyCOJLCQNBFJEQCF-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.58
Rot. Bonds2

About (3-nitrophenyl) carbamimidothioate

(3-nitrophenyl) carbamimidothioate (PubChem CID 102426730) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is (3-nitrophenyl) carbamimidothioate.

Molecular Properties

Compound Name(3-nitrophenyl) carbamimidothioate
PubChem CID102426730
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name(3-nitrophenyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O2S/c8-7(9)13-6-3-1-2-5(4-6)10(11)12/h1-4H,(H3,8,9)
InChIKeyCOJLCQNBFJEQCF-UHFFFAOYSA-N
XLogP1.58
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 67542569
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
CID 174784405
3,5-dinitrobenzoic acid;(4-fluorophenyl) carbamimidothioate
CID 138805657
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
S-(3-nitrophenyl) N-phenylcarbamothioate
CID 71371517
(5-nitro-2-pyridinyl) carbamimidothioate;hydrochloride
CID 132889594
S-(3-nitrophenyl) methanethioate
CID 91545239
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
CID 118705720
(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
(3,4-dihydroxyphenyl) carbamimidothioate
CID 5268842

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) carbamimidothioate?
The IUPAC name of (3-nitrophenyl) carbamimidothioate (CID 102426730) is (3-nitrophenyl) carbamimidothioate.
What is the SMILES notation for (3-nitrophenyl) carbamimidothioate?
The canonical SMILES for (3-nitrophenyl) carbamimidothioate is [H]/N=C(\N)Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) carbamimidothioate?
The InChIKey is COJLCQNBFJEQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c8-7(9)13-6-3-1-2-5(4-6)10(11)12/h1-4H,(H3,8,9).
What are the key properties of (3-nitrophenyl) carbamimidothioate?
(3-nitrophenyl) carbamimidothioate has a molecular weight of 197.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) carbamimidothioate is sourced from PubChem (CID 102426730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).