(3-nitrophenyl)methyl carbamimidothioate;hydrochloride

C8H10ClN3O2S — CID 13266248

IUPAC(3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2S.ClH/c9-8(10)14-5-6-2-1-3-7(4-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H
InChIKeyLFDGHEHBNZQIMU-UHFFFAOYSA-N
MW247.71 g/mol
LogP2.14
Rot. Bonds3

About (3-nitrophenyl)methyl carbamimidothioate;hydrochloride

(3-nitrophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 13266248) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is (3-nitrophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-nitrophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID13266248
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name(3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2S.ClH/c9-8(10)14-5-6-2-1-3-7(4-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H
InChIKeyLFDGHEHBNZQIMU-UHFFFAOYSA-N
XLogP2.14
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 52.14
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

Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
CID 78062
p-Nitrobenzyl thiocyanate
CID 83306
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
Pseudourea, 2-(p-nitrobenzyl)-2-thio-, monohydrobromide
CID 116350
3-({[(4-Nitrophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995629
(4-Nitrophenyl)methyl carbamimidothioate
CID 78063
Thiocyanic acid, (2-nitrophenyl)methyl ester
CID 2824857
3-({[(3-Nitrophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995524
1-Cyano-2-(3-nitrophenyl)ethyl thiocyanate
CID 2831151
1-(Methylsulfanylmethyl)-4-nitrobenzene
CID 287369
2-[(Methylsulfanyl)methyl]-4-nitroaniline
CID 326707
(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082525

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3-nitrophenyl)methyl carbamimidothioate;hydrochloride (CID 13266248) is (3-nitrophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-nitrophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is LFDGHEHBNZQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S.ClH/c9-8(10)14-5-6-2-1-3-7(4-6)11(12)13;/h1-4H,5H2,(H3,9,10);1H.
What are the key properties of (3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
(3-nitrophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 247.71 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 13266248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).