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

C12H22N2OS — CID 98387969

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10+,11-/m0/s1
InChIKeyYQMXYJDDIUYATG-MMWGEVLESA-N
MW242.39 g/mol
LogP1.41
Rot. Bonds4

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (PubChem CID 98387969) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
PubChem CID98387969
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10+,11-/m0/s1
InChIKeyYQMXYJDDIUYATG-MMWGEVLESA-N
XLogP1.41
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.41
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

(2R)-2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
CID 98119446
(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
CID 124526679
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]thiourea
CID 98844769
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
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,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (CID 98387969) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea is CC[C@H](CO)NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The InChIKey is YQMXYJDDIUYATG-MMWGEVLESA-N. The full InChI is InChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10+,11-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea has a molecular weight of 242.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 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-[(2R)-1-hydroxybutan-2-yl]thiourea is sourced from PubChem (CID 98387969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).