1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea

C13H24N2S — CID 115602002

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1CC2CCC1C2
InChIInChI=1S/C13H24N2S/c1-9(2)7-14-13(16)15-8-12-6-10-3-4-11(12)5-10/h9-12H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyGPUFGVBVPWSTLI-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea

1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea (PubChem CID 115602002) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
PubChem CID115602002
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1CC2CCC1C2
InChIInChI=1S/C13H24N2S/c1-9(2)7-14-13(16)15-8-12-6-10-3-4-11(12)5-10/h9-12H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyGPUFGVBVPWSTLI-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.54
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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
N-(2-bicyclo[2.2.1]heptanylmethyl)-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410499
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-methylpropan-1-amine
CID 79550151
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoic acid
CID 63682304

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea (CID 115602002) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea?
The InChIKey is GPUFGVBVPWSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-9(2)7-14-13(16)15-8-12-6-10-3-4-11(12)5-10/h9-12H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea?
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea has a molecular weight of 240.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115602002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).