1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea

C20H28N4OS — CID 48843294

IUPAC1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C20H28N4OS/c25-19(21-16-4-2-1-3-5-16)22-17-8-10-24(11-9-17)20(26)23-18-13-14-6-7-15(18)12-14/h1-5,14-15,17-18H,6-13H2,(H,23,26)(H2,21,22,25)
InChIKeyQQSGIQILMVHLDO-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.34
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea

1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea (PubChem CID 48843294) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
PubChem CID48843294
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C20H28N4OS/c25-19(21-16-4-2-1-3-5-16)22-17-8-10-24(11-9-17)20(26)23-18-13-14-6-7-15(18)12-14/h1-5,14-15,17-18H,6-13H2,(H,23,26)(H2,21,22,25)
InChIKeyQQSGIQILMVHLDO-UHFFFAOYSA-N
XLogP3.34
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylurea
CID 11892921
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2474654
2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083323
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11919175
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea (CID 48843294) is 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(C(=S)NC2CC3CCC2C3)CC1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea?
The InChIKey is QQSGIQILMVHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c25-19(21-16-4-2-1-3-5-16)22-17-8-10-24(11-9-17)20(26)23-18-13-14-6-7-15(18)12-14/h1-5,14-15,17-18H,6-13H2,(H,23,26)(H2,21,22,25).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea?
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea has a molecular weight of 372.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 48843294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).