1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea

C14H26N2S — CID 19651483

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H26N2S/c1-3-4-7-15-14(17)16-10(2)13-9-11-5-6-12(13)8-11/h10-13H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyIUBCFBYJBWYYCB-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.08
Rot. Bonds5

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea (PubChem CID 19651483) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea
PubChem CID19651483
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H26N2S/c1-3-4-7-15-14(17)16-10(2)13-9-11-5-6-12(13)8-11/h10-13H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyIUBCFBYJBWYYCB-UHFFFAOYSA-N
XLogP3.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113218356
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-(diethylamino)propyl]oxamide
CID 108524735
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]decan-1-amine
CID 60668799
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(3-methylbutyl)oxamide
CID 108532529
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2-chloroethyl)oxamide
CID 108514035
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
CID 100705817
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea (CID 19651483) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea is CCCCNC(=S)NC(C)C1CC2CCC1C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea?
The InChIKey is IUBCFBYJBWYYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-3-4-7-15-14(17)16-10(2)13-9-11-5-6-12(13)8-11/h10-13H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea has a molecular weight of 254.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea is sourced from PubChem (CID 19651483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).