tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate

C15H22N4O4S — CID 84555359

IUPACtert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCc1c(NC(=S)NCCNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-10-11(6-5-7-12(10)19(21)22)18-13(24)16-8-9-17-14(20)23-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H2,16,18,24)
InChIKeyZQGZOQAIIVIQBC-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84555359) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID84555359
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nametert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCc1c(NC(=S)NCCNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4S/c1-10-11(6-5-7-12(10)19(21)22)18-13(24)16-8-9-17-14(20)23-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H2,16,18,24)
InChIKeyZQGZOQAIIVIQBC-UHFFFAOYSA-N
XLogP2.71
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
CID 87388953
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate (CID 84555359) is tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate is Cc1c(NC(=S)NCCNC(=O)OC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is ZQGZOQAIIVIQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10-11(6-5-7-12(10)19(21)22)18-13(24)16-8-9-17-14(20)23-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H2,16,18,24).
What are the key properties of tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 354.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84555359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).