1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea

C16H21N3OS — CID 2803750

IUPAC1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)N[C@H]2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3OS/c1-20-14-6-3-11(4-7-14)10-17-19-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,10,12-13,15H,2,5,8-9H2,1H3,(H2,18,19,21)/t12?,13?,15-/m0/s1
InChIKeyZGSFPEWTKYAMHW-PIMMBPRGSA-N
MW303.43 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea

1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 2803750) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
PubChem CID2803750
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)N[C@H]2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3OS/c1-20-14-6-3-11(4-7-14)10-17-19-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,10,12-13,15H,2,5,8-9H2,1H3,(H2,18,19,21)/t12?,13?,15-/m0/s1
InChIKeyZGSFPEWTKYAMHW-PIMMBPRGSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803409
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135936341
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135908372
1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
CID 4538200
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
(E)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 11900104
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea (CID 2803750) is 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(=S)N[C@H]2CC3CCC2C3)cc1.
What is the InChIKey of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZGSFPEWTKYAMHW-PIMMBPRGSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-14-6-3-11(4-7-14)10-17-19-16(21)18-15-9-12-2-5-13(15)8-12/h3-4,6-7,10,12-13,15H,2,5,8-9H2,1H3,(H2,18,19,21)/t12?,13?,15-/m0/s1.
What are the key properties of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea?
1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 303.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2803750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).