4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine

C16H17N3OS2 — CID 172688559

IUPAC4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(NCc2cccc3sc(SC)nc23)c(N)c1
InChIInChI=1S/C16H17N3OS2/c1-20-11-6-7-13(12(17)8-11)18-9-10-4-3-5-14-15(10)19-16(21-2)22-14/h3-8,18H,9,17H2,1-2H3
InChIKeyBJBUVVDREJCWBI-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.22
Rot. Bonds5

About 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine

4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 172688559) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID172688559
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(NCc2cccc3sc(SC)nc23)c(N)c1
InChIInChI=1S/C16H17N3OS2/c1-20-11-6-7-13(12(17)8-11)18-9-10-4-3-5-14-15(10)19-16(21-2)22-14/h3-8,18H,9,17H2,1-2H3
InChIKeyBJBUVVDREJCWBI-UHFFFAOYSA-N
XLogP4.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine
CID 172852922
N-[(2-aminophenyl)methyl]-2,4-dimethoxyaniline
CID 66385425
1-N-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4-methoxybenzene-1,2-diamine
CID 70494011
4-methoxy-1-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzene-1,2-diamine
CID 106369624
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
CID 67304255
2-hydrazinyl-5-methoxyaniline
CID 119013430
5-methoxy-2-[(quinolin-8-ylamino)methyl]phenol
CID 61268574
4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80815552
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine (CID 172688559) is 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine is COc1ccc(NCc2cccc3sc(SC)nc23)c(N)c1.
What is the InChIKey of 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is BJBUVVDREJCWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-20-11-6-7-13(12(17)8-11)18-9-10-4-3-5-14-15(10)19-16(21-2)22-14/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine?
4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 331.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-[(2-methylsulfanyl-1,3-benzothiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 172688559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).