methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol

C18H25N3OS — CID 168886701

IUPACmethanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol
SMILESCC/C(=N\c1ccc(S)cc1)c1ccc(OC)cc1NC.CN
InChIInChI=1S/C17H20N2OS.CH5N/c1-4-16(19-12-5-8-14(21)9-6-12)15-10-7-13(20-3)11-17(15)18-2;1-2/h5-11,18,21H,4H2,1-3H3;2H2,1H3/b19-16+;
InChIKeyMCURKXIAPRBYAY-PXMDEAMVSA-N
MW331.49 g/mol
LogP4.13
Rot. Bonds5

About methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol

methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol (PubChem CID 168886701) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol.

Molecular Properties

Compound Namemethanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol
PubChem CID168886701
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Namemethanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol
SMILESCC/C(=N\c1ccc(S)cc1)c1ccc(OC)cc1NC.CN
InChIInChI=1S/C17H20N2OS.CH5N/c1-4-16(19-12-5-8-14(21)9-6-12)15-10-7-13(20-3)11-17(15)18-2;1-2/h5-11,18,21H,4H2,1-3H3;2H2,1H3/b19-16+;
InChIKeyMCURKXIAPRBYAY-PXMDEAMVSA-N
XLogP4.13
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(methylamino)benzoic acid
CID 70479848
N'-(4-methoxyphenyl)propanimidamide
CID 63174454
N-(4-methoxyphenyl)butan-2-imine
CID 15683591
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
4-[1-[4-methoxy-2-(methylideneamino)phenyl]ethenoxy]benzenethiol
CID 168886662
4-methoxy-2-N-methyl-1-N-propylbenzene-1,2-diamine
CID 134239209
5-methoxy-2-(methylamino)benzamide
CID 66991664
5-methoxy-N-methyl-2-(methylideneamino)aniline
CID 143659024
N-(4-methoxyphenyl)hexan-3-imine
CID 134897334
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
(Z)-N-methoxy-1-(3-methoxyphenyl)propan-1-imine
CID 20642400
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642

Frequently Asked Questions

What is the IUPAC name of methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol?
The IUPAC name of methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol (CID 168886701) is methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol.
What is the SMILES notation for methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol?
The canonical SMILES for methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol is CC/C(=N\c1ccc(S)cc1)c1ccc(OC)cc1NC.CN.
What is the InChIKey of methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol?
The InChIKey is MCURKXIAPRBYAY-PXMDEAMVSA-N. The full InChI is InChI=1S/C17H20N2OS.CH5N/c1-4-16(19-12-5-8-14(21)9-6-12)15-10-7-13(20-3)11-17(15)18-2;1-2/h5-11,18,21H,4H2,1-3H3;2H2,1H3/b19-16+;.
What are the key properties of methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol?
methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol has a molecular weight of 331.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;4-[1-[4-methoxy-2-(methylamino)phenyl]propylideneamino]benzenethiol is sourced from PubChem (CID 168886701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).