(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea

C15H17N3O2S2 — CID 3737063

IUPAC(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea
SMILESCC(CCS(=O)(=O)c1ccc2ccccc2c1)=NNC(N)=S
InChIInChI=1S/C15H17N3O2S2/c1-11(17-18-15(16)21)8-9-22(19,20)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9H2,1H3,(H3,16,18,21)
InChIKeyHFUDVNIWONUBGH-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.21
Rot. Bonds5

About (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea

(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea (PubChem CID 3737063) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea
PubChem CID3737063
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea
SMILESCC(CCS(=O)(=O)c1ccc2ccccc2c1)=NNC(N)=S
InChIInChI=1S/C15H17N3O2S2/c1-11(17-18-15(16)21)8-9-22(19,20)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9H2,1H3,(H3,16,18,21)
InChIKeyHFUDVNIWONUBGH-UHFFFAOYSA-N
XLogP2.21
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea?
The IUPAC name of (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea (CID 3737063) is (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea.
What is the SMILES notation for (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea?
The canonical SMILES for (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea is CC(CCS(=O)(=O)c1ccc2ccccc2c1)=NNC(N)=S.
What is the InChIKey of (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea?
The InChIKey is HFUDVNIWONUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-11(17-18-15(16)21)8-9-22(19,20)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9H2,1H3,(H3,16,18,21).
What are the key properties of (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea?
(4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea has a molecular weight of 335.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-naphthalen-2-ylsulfonylbutan-2-ylideneamino)thiourea is sourced from PubChem (CID 3737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).