1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea

C19H33N3OS — CID 98786354

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea
SMILESCCC(CC)C(=O)N1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H33N3OS/c1-3-14(4-2)18(23)22-9-7-16(8-10-22)20-19(24)21-17-12-13-5-6-15(17)11-13/h13-17H,3-12H2,1-2H3,(H2,20,21,24)/t13-,15-,17-/m0/s1
InChIKeyZDEIHGXNDZBKRE-QRTARXTBSA-N
MW351.56 g/mol
LogP3.07
Rot. Bonds5

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea (PubChem CID 98786354) has the molecular formula C19H33N3OS and a molecular weight of 351.56 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea
PubChem CID98786354
Molecular FormulaC19H33N3OS
Molecular Weight351.56 g/mol
Exact Mass351.23
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea
SMILESCCC(CC)C(=O)N1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C19H33N3OS/c1-3-14(4-2)18(23)22-9-7-16(8-10-22)20-19(24)21-17-12-13-5-6-15(17)11-13/h13-17H,3-12H2,1-2H3,(H2,20,21,24)/t13-,15-,17-/m0/s1
InChIKeyZDEIHGXNDZBKRE-QRTARXTBSA-N
XLogP3.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.07
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

N-[1-(2-ethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60550291
N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110820033
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-(1-hydroxycyclohexyl)acetamide
CID 111536839
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 98387969
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea (CID 98786354) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea is CCC(CC)C(=O)N1CCC(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea?
The InChIKey is ZDEIHGXNDZBKRE-QRTARXTBSA-N. The full InChI is InChI=1S/C19H33N3OS/c1-3-14(4-2)18(23)22-9-7-16(8-10-22)20-19(24)21-17-12-13-5-6-15(17)11-13/h13-17H,3-12H2,1-2H3,(H2,20,21,24)/t13-,15-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea has a molecular weight of 351.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 98786354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).