1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea

C15H16N4O4S2 — CID 2957677

IUPAC1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H16N4O4S2/c1-11(12-6-3-2-4-7-12)16-15(24)17-18-25(22,23)14-9-5-8-13(10-14)19(20)21/h2-11,18H,1H3,(H2,16,17,24)
InChIKeyMGDJTRNGWLQROU-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.01
Rot. Bonds6

About 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea

1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea (PubChem CID 2957677) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea
PubChem CID2957677
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H16N4O4S2/c1-11(12-6-3-2-4-7-12)16-15(24)17-18-25(22,23)14-9-5-8-13(10-14)19(20)21/h2-11,18H,1H3,(H2,16,17,24)
InChIKeyMGDJTRNGWLQROU-UHFFFAOYSA-N
XLogP2.01
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea (CID 2957677) is 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea is CC(NC(=S)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea?
The InChIKey is MGDJTRNGWLQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-11(12-6-3-2-4-7-12)16-15(24)17-18-25(22,23)14-9-5-8-13(10-14)19(20)21/h2-11,18H,1H3,(H2,16,17,24).
What are the key properties of 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea?
1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea has a molecular weight of 380.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)sulfonylamino]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 2957677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).