O-phenyl N-(aminomethyl)carbamothioate

C8H10N2OS — CID 174929388

IUPACO-phenyl N-(aminomethyl)carbamothioate
SMILESNCNC(=S)Oc1ccccc1
InChIInChI=1S/C8H10N2OS/c9-6-10-8(12)11-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12)
InChIKeyFFPMMMYIPGKKID-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.86
Rot. Bonds2

About O-phenyl N-(aminomethyl)carbamothioate

O-phenyl N-(aminomethyl)carbamothioate (PubChem CID 174929388) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is O-phenyl N-(aminomethyl)carbamothioate.

Molecular Properties

Compound NameO-phenyl N-(aminomethyl)carbamothioate
PubChem CID174929388
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameO-phenyl N-(aminomethyl)carbamothioate
SMILESNCNC(=S)Oc1ccccc1
InChIInChI=1S/C8H10N2OS/c9-6-10-8(12)11-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12)
InChIKeyFFPMMMYIPGKKID-UHFFFAOYSA-N
XLogP0.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 130390712
aminothiourea;phenyl carbamate
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phenyl 4-amino-2-hydroxybutanoate
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phenyl N-(2-aminoacetyl)carbamate
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O-phenyl N,N-dimethylcarbamothioate;propane
CID 145493124
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate
CID 174615477
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Frequently Asked Questions

What is the IUPAC name of O-phenyl N-(aminomethyl)carbamothioate?
The IUPAC name of O-phenyl N-(aminomethyl)carbamothioate (CID 174929388) is O-phenyl N-(aminomethyl)carbamothioate.
What is the SMILES notation for O-phenyl N-(aminomethyl)carbamothioate?
The canonical SMILES for O-phenyl N-(aminomethyl)carbamothioate is NCNC(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl N-(aminomethyl)carbamothioate?
The InChIKey is FFPMMMYIPGKKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c9-6-10-8(12)11-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12).
What are the key properties of O-phenyl N-(aminomethyl)carbamothioate?
O-phenyl N-(aminomethyl)carbamothioate has a molecular weight of 182.25 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-(aminomethyl)carbamothioate is sourced from PubChem (CID 174929388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).