1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea

C15H23N3O2S — CID 6003195

IUPAC1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCCCCOc1ccc(/C=N\NC(=S)NC)cc1OC
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-9-20-13-8-7-12(10-14(13)19-3)11-17-18-15(21)16-2/h7-8,10-11H,4-6,9H2,1-3H3,(H2,16,18,21)/b17-11-
InChIKeyVIIWFBWQROBXQQ-BOPFTXTBSA-N
MW309.44 g/mol
LogP2.69
Rot. Bonds8

About 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea

1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 6003195) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID6003195
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCCCCOc1ccc(/C=N\NC(=S)NC)cc1OC
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-9-20-13-8-7-12(10-14(13)19-3)11-17-18-15(21)16-2/h7-8,10-11H,4-6,9H2,1-3H3,(H2,16,18,21)/b17-11-
InChIKeyVIIWFBWQROBXQQ-BOPFTXTBSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea (CID 6003195) is 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea is CCCCCOc1ccc(/C=N\NC(=S)NC)cc1OC.
What is the InChIKey of 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is VIIWFBWQROBXQQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-5-6-9-20-13-8-7-12(10-14(13)19-3)11-17-18-15(21)16-2/h7-8,10-11H,4-6,9H2,1-3H3,(H2,16,18,21)/b17-11-.
What are the key properties of 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 309.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6003195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).