1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C18H21N3O2S — CID 9409736

IUPAC1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2cc(/C=N\NC(=S)NC[C@H]3CCCO3)ccc2c1
InChIInChI=1S/C18H21N3O2S/c1-22-16-7-6-14-9-13(4-5-15(14)10-16)11-20-21-18(24)19-12-17-3-2-8-23-17/h4-7,9-11,17H,2-3,8,12H2,1H3,(H2,19,21,24)/b20-11-/t17-/m1/s1
InChIKeyNMHHZZQGUPKMBM-LELXDKESSA-N
MW343.45 g/mol
LogP2.83
Rot. Bonds5

About 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9409736) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9409736
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2cc(/C=N\NC(=S)NC[C@H]3CCCO3)ccc2c1
InChIInChI=1S/C18H21N3O2S/c1-22-16-7-6-14-9-13(4-5-15(14)10-16)11-20-21-18(24)19-12-17-3-2-8-23-17/h4-7,9-11,17H,2-3,8,12H2,1H3,(H2,19,21,24)/b20-11-/t17-/m1/s1
InChIKeyNMHHZZQGUPKMBM-LELXDKESSA-N
XLogP2.83
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9409736) is 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc2cc(/C=N\NC(=S)NC[C@H]3CCCO3)ccc2c1.
What is the InChIKey of 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NMHHZZQGUPKMBM-LELXDKESSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-22-16-7-6-14-9-13(4-5-15(14)10-16)11-20-21-18(24)19-12-17-3-2-8-23-17/h4-7,9-11,17H,2-3,8,12H2,1H3,(H2,19,21,24)/b20-11-/t17-/m1/s1.
What are the key properties of 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 343.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9409736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).