tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate

C14H19ClN4O4S — CID 84551522

IUPACtert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-11-5-4-9(19(21)22)8-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24)
InChIKeyJXQFLFRTKHRFOH-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84551522) has the molecular formula C14H19ClN4O4S and a molecular weight of 374.85 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID84551522
Molecular FormulaC14H19ClN4O4S
Molecular Weight374.85 g/mol
Exact Mass374.08
IUPAC Nametert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-11-5-4-9(19(21)22)8-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24)
InChIKeyJXQFLFRTKHRFOH-UHFFFAOYSA-N
XLogP3.06
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.06
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'}

Analyze tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]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

tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate (CID 84551522) is tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is JXQFLFRTKHRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O4S/c1-14(2,3)23-13(20)17-7-6-16-12(24)18-11-5-4-9(19(21)22)8-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H2,16,18,24).
What are the key properties of tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 374.85 g/mol, XLogP of 3.06, 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-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84551522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).