1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea

C9H16N2S — CID 131150502

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea
SMILESCNC(=S)NC1C2CCCCC21
InChIInChI=1S/C9H16N2S/c1-10-9(12)11-8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3,(H2,10,11,12)
InChIKeyIKUBAPBHOSPBCY-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.27
Rot. Bonds1

About 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea

1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea (PubChem CID 131150502) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea
PubChem CID131150502
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea
SMILESCNC(=S)NC1C2CCCCC21
InChIInChI=1S/C9H16N2S/c1-10-9(12)11-8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3,(H2,10,11,12)
InChIKeyIKUBAPBHOSPBCY-UHFFFAOYSA-N
XLogP1.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea
CID 2452878
1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004798
1-Cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]thiourea
CID 71898520
1-cyclopropyl-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]thiourea
CID 97005331
1-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]thiourea
CID 97005332
1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
CID 97005333
1-cyclopropyl-3-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
CID 97005334
1-Cyclopropyl-3-(4-methylcyclohexyl)thiourea
CID 17380833
1-Cyclopropyl-3-(2-methylcyclohexyl)thiourea
CID 19652593
1-Cyclopropyl-3-(2,3-dimethylcyclohexyl)thiourea
CID 24423175
1-Cyclohexyl-3-(cyclopropylmethyl)thiourea
CID 115578282
[(Cyclohexylmethyl)amino](methylamino)methane-1-thione
CID 4169801

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea (CID 131150502) is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea is CNC(=S)NC1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea?
The InChIKey is IKUBAPBHOSPBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-10-9(12)11-8-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3,(H2,10,11,12).
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea?
1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea has a molecular weight of 184.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylthiourea is sourced from PubChem (CID 131150502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).