methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate

C12H13N5O6S2 — CID 3481724

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H13N5O6S2/c1-22-11(18)15-9(24)13-7-4-3-6(17(20)21)5-8(7)14-10(25)16-12(19)23-2/h3-5H,1-2H3,(H2,13,15,18,24)(H2,14,16,19,25)
InChIKeyYTRJHQALLSGRAG-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.70
Rot. Bonds3

About methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate

methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate (PubChem CID 3481724) has the molecular formula C12H13N5O6S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate
PubChem CID3481724
Molecular FormulaC12H13N5O6S2
Molecular Weight387.40 g/mol
Exact Mass387.03
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)OC
InChIInChI=1S/C12H13N5O6S2/c1-22-11(18)15-9(24)13-7-4-3-6(17(20)21)5-8(7)14-10(25)16-12(19)23-2/h3-5H,1-2H3,(H2,13,15,18,24)(H2,14,16,19,25)
InChIKeyYTRJHQALLSGRAG-UHFFFAOYSA-N
XLogP1.70
TPSA143.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]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

Thiophanate-Methyl
CID 3032791
Thiophanate
CID 3032792
Thiophamine
CID 3032830
Methyl [(2-{[(methoxycarbonyl)carbamothioyl]amino}phenyl)carbamoyl]carbamate
CID 14619080
Methyl {[2-(carbamothioylamino)phenyl] carbamothioyl}carbamate
CID 139594622
Carbanilic acid, 2,4-dinitro-, ethyl ester
CID 37127
Urea, 1,1-dimethyl-3-(2,4-dinitrophenyl)-
CID 99179
N-{[(3-nitrophenyl)amino]carbonothioyl}acetamide
CID 971317
Urea, 1-(2,4-dinitrophenyl)-3-phenyl-
CID 99180
N-[(2,4-dinitrophenyl)carbamothioyl]pentanamide
CID 145972188
1-(2,4-Dinitrophenyl)urea
CID 3776708
methyl-N-(2,4-dinitrophenyl)carbamate
CID 4383185

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate (CID 3481724) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate?
The InChIKey is YTRJHQALLSGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O6S2/c1-22-11(18)15-9(24)13-7-4-3-6(17(20)21)5-8(7)14-10(25)16-12(19)23-2/h3-5H,1-2H3,(H2,13,15,18,24)(H2,14,16,19,25).
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate has a molecular weight of 387.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-nitrophenyl]carbamothioyl]carbamate is sourced from PubChem (CID 3481724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).