ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

C11H17N5O2S2 — CID 135817389

IUPACethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NC
InChIInChI=1S/C11H17N5O2S2/c1-5-18-11(17)13-9-8(7(3)16-20-9)6(2)14-15-10(19)12-4/h5H2,1-4H3,(H,13,17)(H2,12,15,19)/b14-6+
InChIKeyMABALOQRDPTOSA-MKMNVTDBSA-N
MW315.42 g/mol
LogP1.84
Rot. Bonds4

About ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (PubChem CID 135817389) has the molecular formula C11H17N5O2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
PubChem CID135817389
Molecular FormulaC11H17N5O2S2
Molecular Weight315.42 g/mol
Exact Mass315.08
IUPAC Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NC
InChIInChI=1S/C11H17N5O2S2/c1-5-18-11(17)13-9-8(7(3)16-20-9)6(2)14-15-10(19)12-4/h5H2,1-4H3,(H,13,17)(H2,12,15,19)/b14-6+
InChIKeyMABALOQRDPTOSA-MKMNVTDBSA-N
XLogP1.84
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]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

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618358
ethyl N-[4-[(E)-N-benzamido-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618374
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817379
ethyl N-[4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135817384
ethyl N-[4-[(E)-N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-3-methyl-1,2-thiazol-5-yl]carbamate
CID 135618313
1-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-3-ethylthiourea
CID 9392197
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135618342
1-[1-(4-bromo-3-methyl-1,2-thiazol-5-yl)ethylideneamino]-3-methylthiourea
CID 3007054
ethyl 3-methyl-5-(phenoxycarbonylamino)-1,2-thiazole-4-carboxylate
CID 2820507
ethyl 5-(cyclohexanecarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 6470295
ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
ethyl 4-[4-[C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]butanoate
CID 3844314

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (CID 135817389) is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NC.
What is the InChIKey of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The InChIKey is MABALOQRDPTOSA-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H17N5O2S2/c1-5-18-11(17)13-9-8(7(3)16-20-9)6(2)14-15-10(19)12-4/h5H2,1-4H3,(H,13,17)(H2,12,15,19)/b14-6+.
What are the key properties of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135817389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).