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

C15H25N5O2S2 — CID 135618358

IUPACethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NCCC(C)C
InChIInChI=1S/C15H25N5O2S2/c1-6-22-15(21)17-13-12(11(5)20-24-13)10(4)18-19-14(23)16-8-7-9(2)3/h9H,6-8H2,1-5H3,(H,17,21)(H2,16,19,23)/b18-10+
InChIKeyIWOLVGQNSKARTM-VCHYOVAHSA-N
MW371.53 g/mol
LogP3.25
Rot. Bonds7

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

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (PubChem CID 135618358) has the molecular formula C15H25N5O2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
PubChem CID135618358
Molecular FormulaC15H25N5O2S2
Molecular Weight371.53 g/mol
Exact Mass371.14
IUPAC Nameethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NCCC(C)C
InChIInChI=1S/C15H25N5O2S2/c1-6-22-15(21)17-13-12(11(5)20-24-13)10(4)18-19-14(23)16-8-7-9(2)3/h9H,6-8H2,1-5H3,(H,17,21)(H2,16,19,23)/b18-10+
InChIKeyIWOLVGQNSKARTM-VCHYOVAHSA-N
XLogP3.25
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.25
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'}

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Related Compounds

ethyl N-[3-methyl-4-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817389
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
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-(3-methylbutoxy)benzamide
CID 9394261
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxamide
CID 54757315
ethyl 3-methyl-5-(phenoxycarbonylamino)-1,2-thiazole-4-carboxylate
CID 2820507
ethyl 5-(cyclohexanecarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 6470295

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate (CID 135618358) is ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(C)c1/C(C)=N/NC(=S)NCCC(C)C.
What is the InChIKey of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
The InChIKey is IWOLVGQNSKARTM-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H25N5O2S2/c1-6-22-15(21)17-13-12(11(5)20-24-13)10(4)18-19-14(23)16-8-7-9(2)3/h9H,6-8H2,1-5H3,(H,17,21)(H2,16,19,23)/b18-10+.
What are the key properties of ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate?
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate has a molecular weight of 371.53 g/mol, XLogP of 3.25, 7 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-(3-methylbutylcarbamothioylamino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 135618358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).