N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine

C9H17N3S — CID 60937078

IUPACN'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1ncc(CNCCCCN)s1
InChIInChI=1S/C9H17N3S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h7,11H,2-6,10H2,1H3
InChIKeyQMHIDFAPEFPJRG-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.28
Rot. Bonds6

About N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine

N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine (PubChem CID 60937078) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
PubChem CID60937078
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC NameN'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1ncc(CNCCCCN)s1
InChIInChI=1S/C9H17N3S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h7,11H,2-6,10H2,1H3
InChIKeyQMHIDFAPEFPJRG-UHFFFAOYSA-N
XLogP1.28
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-ethyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60982775
2-methyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]pentane-1,5-diamine
CID 82682944
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61019602
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
3-cyclopropyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115639558
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
2-[1-(aminomethyl)cyclobutyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81170467
3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propan-1-amine
CID 66219056
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propoxyethanamine
CID 106451759
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 112555963
2-tert-butylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115614481

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine (CID 60937078) is N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine is Cc1ncc(CNCCCCN)s1.
What is the InChIKey of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
The InChIKey is QMHIDFAPEFPJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h7,11H,2-6,10H2,1H3.
What are the key properties of N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine?
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine has a molecular weight of 199.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60937078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).