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

C12H16N4O4S — CID 7987756

IUPACtert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N4O4S/c1-12(2,3)20-11(17)15-14-10(21)13-8-4-6-9(7-5-8)16(18)19/h4-7H,1-3H3,(H,15,17)(H2,13,14,21)
InChIKeyHWXSZWRAWXNUAD-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.32
Rot. Bonds2

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

tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate (PubChem CID 7987756) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
PubChem CID7987756
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Nametert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N4O4S/c1-12(2,3)20-11(17)15-14-10(21)13-8-4-6-9(7-5-8)16(18)19/h4-7H,1-3H3,(H,15,17)(H2,13,14,21)
InChIKeyHWXSZWRAWXNUAD-UHFFFAOYSA-N
XLogP2.32
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
tert-butyl 4-[2-[(4-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanoate
CID 122528339
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
tert-butyl N-(3-nitroanilino)carbamate
CID 19085949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate (CID 7987756) is tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate is CC(C)(C)OC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate?
The InChIKey is HWXSZWRAWXNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-12(2,3)20-11(17)15-14-10(21)13-8-4-6-9(7-5-8)16(18)19/h4-7H,1-3H3,(H,15,17)(H2,13,14,21).
What are the key properties of tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate?
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate has a molecular weight of 312.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 7987756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).