1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea

C15H20N2O2S2 — CID 5218659

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NC2C3CCCCC32)cc1
InChIInChI=1S/C15H20N2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-15(20)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,20)
InChIKeyUINKGPDULZZLAK-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.34
Rot. Bonds3

About 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea

1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 5218659) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
PubChem CID5218659
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NC2C3CCCCC32)cc1
InChIInChI=1S/C15H20N2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-15(20)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,20)
InChIKeyUINKGPDULZZLAK-UHFFFAOYSA-N
XLogP2.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 27055457

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea (CID 5218659) is 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)NC2C3CCCCC32)cc1.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is UINKGPDULZZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-15(20)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,20).
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea?
1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 324.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 5218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).