[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate

C17H27N3O2S — CID 88777476

IUPAC[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H27N3O2S/c1-16(2,3)11-17(4,5)20-14(23)19-12-8-7-9-13(10-12)22-15(21)18-6/h7-10H,11H2,1-6H3,(H,18,21)(H2,19,20,23)
InChIKeyLCFQTAFEPOBXRH-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.91
Rot. Bonds4

About [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate

[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate (PubChem CID 88777476) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
PubChem CID88777476
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C17H27N3O2S/c1-16(2,3)11-17(4,5)20-14(23)19-12-8-7-9-13(10-12)22-15(21)18-6/h7-10H,11H2,1-6H3,(H,18,21)(H2,19,20,23)
InChIKeyLCFQTAFEPOBXRH-UHFFFAOYSA-N
XLogP3.91
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)phenyl] acetate
CID 108865245
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
CID 6070588
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
CID 100582169
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
[3-[(2-chlorophenyl)carbamoylamino]phenyl] N-methylcarbamate
CID 134123011
2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 17079897
N-(3-bromophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108526239

Frequently Asked Questions

What is the IUPAC name of [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate?
The IUPAC name of [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate (CID 88777476) is [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate?
The InChIKey is LCFQTAFEPOBXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-16(2,3)11-17(4,5)20-14(23)19-12-8-7-9-13(10-12)22-15(21)18-6/h7-10H,11H2,1-6H3,(H,18,21)(H2,19,20,23).
What are the key properties of [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate?
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate has a molecular weight of 337.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate is sourced from PubChem (CID 88777476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).