1-benzyl-3-(2,4-dinitroanilino)thiourea

C14H13N5O4S — CID 8657120

IUPAC1-benzyl-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O4S/c20-18(21)11-6-7-12(13(8-11)19(22)23)16-17-14(24)15-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H2,15,17,24)
InChIKeyZMIOMCRKKCPAJA-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.49
Rot. Bonds6

About 1-benzyl-3-(2,4-dinitroanilino)thiourea

1-benzyl-3-(2,4-dinitroanilino)thiourea (PubChem CID 8657120) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dinitroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dinitroanilino)thiourea
PubChem CID8657120
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name1-benzyl-3-(2,4-dinitroanilino)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O4S/c20-18(21)11-6-7-12(13(8-11)19(22)23)16-17-14(24)15-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H2,15,17,24)
InChIKeyZMIOMCRKKCPAJA-UHFFFAOYSA-N
XLogP2.49
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
Benzhydrylamino-2-nitrobenzylhydrazinemethanethione
CID 10571699
4-Methyl-1-(3-nitroanilino)-5-phenyl-imidazole-2-thiol
CID 3006083
Kobe2602
CID 3827738
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
4-Methyl-1-(3-nitroanilino)-5-phenylimidazolidine-2-thione
CID 44285889
Benzylamino-3-nitrobenzylhydrazinemethanethione
CID 10685766
1-(2,4-Dinitrophenyl)-4-phenyl-3-thiosemicarbazide
CID 4052825
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-[(2,4-dinitrophenyl)amino]-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
CID 3016272
2H-Imidazole-2-thione,1,3-dihydro-4-methyl-1-[(4-nitrophenyl)amino]-5-phenyl-
CID 15371011
1,1-Dibenzyl-2-(2,4-dinitrophenyl)hydrazine
CID 71357903

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dinitroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dinitroanilino)thiourea (CID 8657120) is 1-benzyl-3-(2,4-dinitroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dinitroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dinitroanilino)thiourea is O=[N+]([O-])c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3-(2,4-dinitroanilino)thiourea?
The InChIKey is ZMIOMCRKKCPAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c20-18(21)11-6-7-12(13(8-11)19(22)23)16-17-14(24)15-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H2,15,17,24).
What are the key properties of 1-benzyl-3-(2,4-dinitroanilino)thiourea?
1-benzyl-3-(2,4-dinitroanilino)thiourea has a molecular weight of 347.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dinitroanilino)thiourea is sourced from PubChem (CID 8657120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).