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

C18H27N3S — CID 129377418

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C18H27N3S/c1-21(2)17(14-6-4-3-5-7-14)12-19-18(22)20-16-11-13-8-9-15(16)10-13/h3-7,13,15-17H,8-12H2,1-2H3,(H2,19,20,22)/t13-,15-,16+,17-/m0/s1
InChIKeyAPMSSFKHMBFNQG-LLLHUVSDSA-N
MW317.50 g/mol
LogP2.94
Rot. Bonds5

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea (PubChem CID 129377418) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
PubChem CID129377418
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1
InChIInChI=1S/C18H27N3S/c1-21(2)17(14-6-4-3-5-7-14)12-19-18(22)20-16-11-13-8-9-15(16)10-13/h3-7,13,15-17H,8-12H2,1-2H3,(H2,19,20,22)/t13-,15-,16+,17-/m0/s1
InChIKeyAPMSSFKHMBFNQG-LLLHUVSDSA-N
XLogP2.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.94
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

1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076048
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-phenylacetamide
CID 129445975
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
CID 8742724
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 98425540
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiourea
CID 124772525

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea (CID 129377418) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea is CN(C)[C@@H](CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The InChIKey is APMSSFKHMBFNQG-LLLHUVSDSA-N. The full InChI is InChI=1S/C18H27N3S/c1-21(2)17(14-6-4-3-5-7-14)12-19-18(22)20-16-11-13-8-9-15(16)10-13/h3-7,13,15-17H,8-12H2,1-2H3,(H2,19,20,22)/t13-,15-,16+,17-/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea has a molecular weight of 317.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 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-(dimethylamino)-2-phenylethyl]thiourea is sourced from PubChem (CID 129377418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).