1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea

C18H20N2OS — CID 11934685

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESOc1cccc2c(NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)cccc12
InChIInChI=1S/C18H20N2OS/c21-17-6-2-3-13-14(17)4-1-5-15(13)19-18(22)20-16-10-11-7-8-12(16)9-11/h1-6,11-12,16,21H,7-10H2,(H2,19,20,22)/t11-,12+,16+/m0/s1
InChIKeyNWTJRMZDIJZYEF-HWWQOWPSSA-N
MW312.44 g/mol
LogP4.02
Rot. Bonds2

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea (PubChem CID 11934685) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
PubChem CID11934685
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESOc1cccc2c(NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)cccc12
InChIInChI=1S/C18H20N2OS/c21-17-6-2-3-13-14(17)4-1-5-15(13)19-18(22)20-16-10-11-7-8-12(16)9-11/h1-6,11-12,16,21H,7-10H2,(H2,19,20,22)/t11-,12+,16+/m0/s1
InChIKeyNWTJRMZDIJZYEF-HWWQOWPSSA-N
XLogP4.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.02
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
CID 98606763
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 11920813
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea (CID 11934685) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea is Oc1cccc2c(NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)cccc12.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
The InChIKey is NWTJRMZDIJZYEF-HWWQOWPSSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-17-6-2-3-13-14(17)4-1-5-15(13)19-18(22)20-16-10-11-7-8-12(16)9-11/h1-6,11-12,16,21H,7-10H2,(H2,19,20,22)/t11-,12+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea has a molecular weight of 312.44 g/mol, XLogP of 4.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea is sourced from PubChem (CID 11934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).