1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C20H25N5O2S2 — CID 41294285

IUPAC1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NC[C@H]2CCCO2)cc1CSc1ncccn1
InChIInChI=1S/C20H25N5O2S2/c1-14(24-25-19(28)23-12-17-5-3-10-27-17)15-6-7-18(26-2)16(11-15)13-29-20-21-8-4-9-22-20/h4,6-9,11,17H,3,5,10,12-13H2,1-2H3,(H2,23,25,28)/b24-14-/t17-/m1/s1
InChIKeyVLSSHWLIKZANKK-SNNLMFDCSA-N
MW431.59 g/mol
LogP3.14
Rot. Bonds8

About 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 41294285) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID41294285
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NC[C@H]2CCCO2)cc1CSc1ncccn1
InChIInChI=1S/C20H25N5O2S2/c1-14(24-25-19(28)23-12-17-5-3-10-27-17)15-6-7-18(26-2)16(11-15)13-29-20-21-8-4-9-22-20/h4,6-9,11,17H,3,5,10,12-13H2,1-2H3,(H2,23,25,28)/b24-14-/t17-/m1/s1
InChIKeyVLSSHWLIKZANKK-SNNLMFDCSA-N
XLogP3.14
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410063
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
CID 4521127
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9217918
1-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133172406
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 41294285) is 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc(/C(C)=N\NC(=S)NC[C@H]2CCCO2)cc1CSc1ncccn1.
What is the InChIKey of 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VLSSHWLIKZANKK-SNNLMFDCSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-14(24-25-19(28)23-12-17-5-3-10-27-17)15-6-7-18(26-2)16(11-15)13-29-20-21-8-4-9-22-20/h4,6-9,11,17H,3,5,10,12-13H2,1-2H3,(H2,23,25,28)/b24-14-/t17-/m1/s1.
What are the key properties of 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 431.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 41294285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).