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

C20H23N3S — CID 11919127

IUPAC1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H23N3S/c24-20(23-19-13-14-6-7-15(19)12-14)22-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-5,8-11,14-15,19,21H,6-7,12-13H2,(H2,22,23,24)/t14-,15+,19+/m0/s1
InChIKeyGYWCQSCDXAJPMR-QMTMVMCOSA-N
MW337.49 g/mol
LogP4.91
Rot. Bonds4

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

1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 11919127) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID11919127
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H23N3S/c24-20(23-19-13-14-6-7-15(19)12-14)22-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-5,8-11,14-15,19,21H,6-7,12-13H2,(H2,22,23,24)/t14-,15+,19+/m0/s1
InChIKeyGYWCQSCDXAJPMR-QMTMVMCOSA-N
XLogP4.91
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.91
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-phenylthiourea
CID 11882248
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylurea
CID 11892921
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 10400491

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 11919127) is 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is S=C(Nc1ccc(Nc2ccccc2)cc1)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is GYWCQSCDXAJPMR-QMTMVMCOSA-N. The full InChI is InChI=1S/C20H23N3S/c24-20(23-19-13-14-6-7-15(19)12-14)22-18-10-8-17(9-11-18)21-16-4-2-1-3-5-16/h1-5,8-11,14-15,19,21H,6-7,12-13H2,(H2,22,23,24)/t14-,15+,19+/m0/s1.
What are the key properties of 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 337.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 11919127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).