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

C11H20N2OS — CID 98387964

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
SMILESC[C@@H](O)CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H20N2OS/c1-7(14)6-12-11(15)13-10-5-8-2-3-9(10)4-8/h7-10,14H,2-6H2,1H3,(H2,12,13,15)/t7-,8+,9+,10-/m1/s1
InChIKeyXKFOGPZJONXOKW-XFWSIPNHSA-N
MW228.36 g/mol
LogP1.02
Rot. Bonds3

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea (PubChem CID 98387964) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
PubChem CID98387964
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
SMILESC[C@@H](O)CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H20N2OS/c1-7(14)6-12-11(15)13-10-5-8-2-3-9(10)4-8/h7-10,14H,2-6H2,1H3,(H2,12,13,15)/t7-,8+,9+,10-/m1/s1
InChIKeyXKFOGPZJONXOKW-XFWSIPNHSA-N
XLogP1.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.02
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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
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,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-(2,4,4-trimethylpentan-2-yl)thiourea
CID 98785433
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 129377418
1-cyclobutyl-3-[(2S)-2-hydroxypropyl]thiourea
CID 131160107
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(methanesulfonamido)ethyl]thiourea
CID 98785800
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea (CID 98387964) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea is C[C@@H](O)CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea?
The InChIKey is XKFOGPZJONXOKW-XFWSIPNHSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-7(14)6-12-11(15)13-10-5-8-2-3-9(10)4-8/h7-10,14H,2-6H2,1H3,(H2,12,13,15)/t7-,8+,9+,10-/m1/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea has a molecular weight of 228.36 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea is sourced from PubChem (CID 98387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).