(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea

C11H20N2S — CID 54460280

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea
SMILESCC1(C)C2CCC1(C)C(NC(N)=S)C2
InChIInChI=1S/C11H20N2S/c1-10(2)7-4-5-11(10,3)8(6-7)13-9(12)14/h7-8H,4-6H2,1-3H3,(H3,12,13,14)
InChIKeyXBDMQQYYZHVXJZ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.03
Rot. Bonds1

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea (PubChem CID 54460280) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea
PubChem CID54460280
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea
SMILESCC1(C)C2CCC1(C)C(NC(N)=S)C2
InChIInChI=1S/C11H20N2S/c1-10(2)7-4-5-11(10,3)8(6-7)13-9(12)14/h7-8H,4-6H2,1-3H3,(H3,12,13,14)
InChIKeyXBDMQQYYZHVXJZ-UHFFFAOYSA-N
XLogP2.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea (CID 54460280) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea is CC1(C)C2CCC1(C)C(NC(N)=S)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea?
The InChIKey is XBDMQQYYZHVXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-10(2)7-4-5-11(10,3)8(6-7)13-9(12)14/h7-8H,4-6H2,1-3H3,(H3,12,13,14).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea has a molecular weight of 212.36 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiourea is sourced from PubChem (CID 54460280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).