methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate

C10H12N4O2S2 — CID 139594622

IUPACmethyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(N)=S
InChIInChI=1S/C10H12N4O2S2/c1-16-10(15)14-9(18)13-7-5-3-2-4-6(7)12-8(11)17/h2-5H,1H3,(H3,11,12,17)(H2,13,14,15,18)
InChIKeyCTZZVWLISMKYBW-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.39
Rot. Bonds2

About methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate

methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 139594622) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID139594622
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Namemethyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(N)=S
InChIInChI=1S/C10H12N4O2S2/c1-16-10(15)14-9(18)13-7-5-3-2-4-6(7)12-8(11)17/h2-5H,1H3,(H3,11,12,17)(H2,13,14,15,18)
InChIKeyCTZZVWLISMKYBW-UHFFFAOYSA-N
XLogP1.39
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3032791
CID 3032791
CID 3032792
CID 3032792
CID 3032830
CID 3032830
CID 853886
CID 853886
CID 14619080
CID 14619080
CID 2196048
CID 2196048
CID 3033883
CID 3033883
CID 3037183
CID 3037183
CID 2826699
CID 2826699
CID 3051055
CID 3051055
CID 3481724
CID 3481724
CID 3571578
CID 3571578

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate (CID 139594622) is methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1NC(N)=S.
What is the InChIKey of methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is CTZZVWLISMKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-16-10(15)14-9(18)13-7-5-3-2-4-6(7)12-8(11)17/h2-5H,1H3,(H3,11,12,17)(H2,13,14,15,18).
What are the key properties of methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 284.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(carbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 139594622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).