1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H20ClN3O3S — CID 9409940

IUPAC1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C17H20ClN3O3S/c1-3-6-24-16-14(18)8-12(9-15(16)22-2)10-20-21-17(25)19-11-13-5-4-7-23-13/h1,8-10,13H,4-7,11H2,2H3,(H2,19,21,25)/b20-10-/t13-/m0/s1
InChIKeyMJZVUOGCGMDFFO-NLLJVSSUSA-N
MW381.89 g/mol
LogP2.34
Rot. Bonds7

About 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9409940) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9409940
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC#CCOc1c(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C17H20ClN3O3S/c1-3-6-24-16-14(18)8-12(9-15(16)22-2)10-20-21-17(25)19-11-13-5-4-7-23-13/h1,8-10,13H,4-7,11H2,2H3,(H2,19,21,25)/b20-10-/t13-/m0/s1
InChIKeyMJZVUOGCGMDFFO-NLLJVSSUSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410232
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5224152
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410249
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126266827
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 7031870
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9409940) is 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C#CCOc1c(Cl)cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc1OC.
What is the InChIKey of 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MJZVUOGCGMDFFO-NLLJVSSUSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-6-24-16-14(18)8-12(9-15(16)22-2)10-20-21-17(25)19-11-13-5-4-7-23-13/h1,8-10,13H,4-7,11H2,2H3,(H2,19,21,25)/b20-10-/t13-/m0/s1.
What are the key properties of 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 381.89 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9409940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).