O-methyl N-amino-N-phenylcarbamothioate;hydroiodide

C8H11IN2OS — CID 87761740

IUPACO-methyl N-amino-N-phenylcarbamothioate;hydroiodide
SMILESCOC(=S)N(N)c1ccccc1.I
InChIInChI=1S/C8H10N2OS.HI/c1-11-8(12)10(9)7-5-3-2-4-6-7;/h2-6H,9H2,1H3;1H
InChIKeyPEDJZBDZZNFUDN-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.92
Rot. Bonds1

About O-methyl N-amino-N-phenylcarbamothioate;hydroiodide

O-methyl N-amino-N-phenylcarbamothioate;hydroiodide (PubChem CID 87761740) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is O-methyl N-amino-N-phenylcarbamothioate;hydroiodide.

Molecular Properties

Compound NameO-methyl N-amino-N-phenylcarbamothioate;hydroiodide
PubChem CID87761740
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC NameO-methyl N-amino-N-phenylcarbamothioate;hydroiodide
SMILESCOC(=S)N(N)c1ccccc1.I
InChIInChI=1S/C8H10N2OS.HI/c1-11-8(12)10(9)7-5-3-2-4-6-7;/h2-6H,9H2,1H3;1H
InChIKeyPEDJZBDZZNFUDN-UHFFFAOYSA-N
XLogP1.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

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CID 90706381
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methyl 2-(N-aminoanilino)propanoate
CID 11159863
N-phenylpropanehydrazide
CID 18522904
1-[(2Z)-4-methylpenta-2,4-dien-2-yl]-1-phenylhydrazine
CID 163586551
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
1-amino-1-fluoro-3-methyl-3-phenylthiourea
CID 90202966
potassium N,N-diphenylcarbamodithioate
CID 23672385
1-amino-3-benzyl-1-(4-methylphenyl)thiourea
CID 139229591
2-amino-N-phenylacetohydrazide
CID 70067236
sodium N,N-diphenylcarbamothioate
CID 142702473

Frequently Asked Questions

What is the IUPAC name of O-methyl N-amino-N-phenylcarbamothioate;hydroiodide?
The IUPAC name of O-methyl N-amino-N-phenylcarbamothioate;hydroiodide (CID 87761740) is O-methyl N-amino-N-phenylcarbamothioate;hydroiodide.
What is the SMILES notation for O-methyl N-amino-N-phenylcarbamothioate;hydroiodide?
The canonical SMILES for O-methyl N-amino-N-phenylcarbamothioate;hydroiodide is COC(=S)N(N)c1ccccc1.I.
What is the InChIKey of O-methyl N-amino-N-phenylcarbamothioate;hydroiodide?
The InChIKey is PEDJZBDZZNFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS.HI/c1-11-8(12)10(9)7-5-3-2-4-6-7;/h2-6H,9H2,1H3;1H.
What are the key properties of O-methyl N-amino-N-phenylcarbamothioate;hydroiodide?
O-methyl N-amino-N-phenylcarbamothioate;hydroiodide has a molecular weight of 310.16 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-amino-N-phenylcarbamothioate;hydroiodide is sourced from PubChem (CID 87761740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).