1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea

C14H26N2OS — CID 113218356

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H26N2OS/c1-9(8-17-3)15-14(18)16-10(2)13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyGUJLOALWOJSQKY-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.31
Rot. Bonds5

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113218356) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113218356
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NC(C)C1CC2CCC1C2
InChIInChI=1S/C14H26N2OS/c1-9(8-17-3)15-14(18)16-10(2)13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyGUJLOALWOJSQKY-UHFFFAOYSA-N
XLogP2.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
CID 114095795
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-butylthiourea
CID 19651483
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 129429061
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 98679471
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 98679474
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
(2S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-hydroxy-3-methoxy-2-methylpropanamide
CID 129378857
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (CID 113218356) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NC(C)C1CC2CCC1C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is GUJLOALWOJSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-9(8-17-3)15-14(18)16-10(2)13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 270.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113218356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).