1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea

C16H22N2S — CID 125044954

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C16H22N2S/c1-10-3-4-11(2)14(7-10)17-16(19)18-15-9-12-5-6-13(15)8-12/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H2,17,18,19)/t12-,13-,15-/m0/s1
InChIKeyXJQAVJKSOFJMHN-YDHLFZDLSA-N
MW274.43 g/mol
LogP3.78
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 125044954) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID125044954
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C16H22N2S/c1-10-3-4-11(2)14(7-10)17-16(19)18-15-9-12-5-6-13(15)8-12/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H2,17,18,19)/t12-,13-,15-/m0/s1
InChIKeyXJQAVJKSOFJMHN-YDHLFZDLSA-N
XLogP3.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.78
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 21456074
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 5043187
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
CID 124833725
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea (CID 125044954) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is XJQAVJKSOFJMHN-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H22N2S/c1-10-3-4-11(2)14(7-10)17-16(19)18-15-9-12-5-6-13(15)8-12/h3-4,7,12-13,15H,5-6,8-9H2,1-2H3,(H2,17,18,19)/t12-,13-,15-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 274.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 125044954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).