1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea

C14H15N5O4S2 — CID 3404189

IUPAC1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESNS(=O)(=O)c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O4S2/c15-25(22,23)11-6-7-12(13(8-11)19(20)21)17-18-14(24)16-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,15,22,23)(H2,16,18,24)
InChIKeyCMSRHTRGBPIKKF-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.23
Rot. Bonds6

About 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea

1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea (PubChem CID 3404189) has the molecular formula C14H15N5O4S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
PubChem CID3404189
Molecular FormulaC14H15N5O4S2
Molecular Weight381.44 g/mol
Exact Mass381.06
IUPAC Name1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESNS(=O)(=O)c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O4S2/c15-25(22,23)11-6-7-12(13(8-11)19(20)21)17-18-14(24)16-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,15,22,23)(H2,16,18,24)
InChIKeyCMSRHTRGBPIKKF-UHFFFAOYSA-N
XLogP1.23
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.23
H-Bond Donors ≤ 54
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

1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3671921
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
CID 175280271
1-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea (CID 3404189) is 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea is NS(=O)(=O)c1ccc(NNC(=S)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
The InChIKey is CMSRHTRGBPIKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S2/c15-25(22,23)11-6-7-12(13(8-11)19(20)21)17-18-14(24)16-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H2,15,22,23)(H2,16,18,24).
What are the key properties of 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea?
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea has a molecular weight of 381.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea is sourced from PubChem (CID 3404189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).