methyl N-(phenylcarbamothioylamino)carbamate

C9H11N3O2S — CID 730701

IUPACmethyl N-(phenylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C9H11N3O2S/c1-14-9(13)12-11-8(15)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,10,11,15)
InChIKeyUROUUNKYTALZBU-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.24
Rot. Bonds1

About methyl N-(phenylcarbamothioylamino)carbamate

methyl N-(phenylcarbamothioylamino)carbamate (PubChem CID 730701) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl N-(phenylcarbamothioylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(phenylcarbamothioylamino)carbamate
PubChem CID730701
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Namemethyl N-(phenylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C9H11N3O2S/c1-14-9(13)12-11-8(15)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,10,11,15)
InChIKeyUROUUNKYTALZBU-UHFFFAOYSA-N
XLogP1.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, N-phenyl-
CID 730679
Thiophamine
CID 3032830
4-Phenylsemicarbazide
CID 10837
4-Phenylsemicarbazide hydrochloride
CID 79505
2-acetyl-N-(3-fluorophenyl)hydrazinecarbothioamide
CID 2819305
1,1-Dimethyl-4-phenylthiosemicarbazide
CID 3034493
1,1-Dimethyl-4-phenylsemicarbazide
CID 226638
ST50557383
CID 4191462
Methyl 2-{[(4-bromophenyl)amino]carbonothioyl}hydrazinecarboxylate
CID 971874
2-(3,3-dimethoxypropanoyl)-N-phenyl-1-hydrazinecarbothioamide
CID 2764604
2-(anilinocarbothioyl)-N-phenylhydrazinecarboxamide
CID 730464
2-[(ethylamino)carbonothioyl]-N-phenylhydrazinecarboxamide
CID 2207529

Frequently Asked Questions

What is the IUPAC name of methyl N-(phenylcarbamothioylamino)carbamate?
The IUPAC name of methyl N-(phenylcarbamothioylamino)carbamate (CID 730701) is methyl N-(phenylcarbamothioylamino)carbamate.
What is the SMILES notation for methyl N-(phenylcarbamothioylamino)carbamate?
The canonical SMILES for methyl N-(phenylcarbamothioylamino)carbamate is COC(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of methyl N-(phenylcarbamothioylamino)carbamate?
The InChIKey is UROUUNKYTALZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-14-9(13)12-11-8(15)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,13)(H2,10,11,15).
What are the key properties of methyl N-(phenylcarbamothioylamino)carbamate?
methyl N-(phenylcarbamothioylamino)carbamate has a molecular weight of 225.27 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(phenylcarbamothioylamino)carbamate is sourced from PubChem (CID 730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).