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

C10H19N3S — CID 64677698

IUPAC3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1ncc(CNCCC(C)(C)N)s1
InChIInChI=1S/C10H19N3S/c1-8-13-7-9(14-8)6-12-5-4-10(2,3)11/h7,12H,4-6,11H2,1-3H3
InChIKeyLYOYPDGDZXGHOC-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.67
Rot. Bonds5

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

3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine (PubChem CID 64677698) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
PubChem CID64677698
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
SMILESCc1ncc(CNCCC(C)(C)N)s1
InChIInChI=1S/C10H19N3S/c1-8-13-7-9(14-8)6-12-5-4-10(2,3)11/h7,12H,4-6,11H2,1-3H3
InChIKeyLYOYPDGDZXGHOC-UHFFFAOYSA-N
XLogP1.67
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.67
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

2-tert-butylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115614481
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60937078
3-cyclopropyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115639558
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 112555963
2-N,2-N,2-trimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 60777467
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propoxyethanamine
CID 106451759
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61019602
2-methyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]pentane-1,5-diamine
CID 82682944
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile
CID 61280637
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
2-[1-(aminomethyl)cyclobutyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81170467
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine (CID 64677698) is 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine is Cc1ncc(CNCCC(C)(C)N)s1.
What is the InChIKey of 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine?
The InChIKey is LYOYPDGDZXGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-8-13-7-9(14-8)6-12-5-4-10(2,3)11/h7,12H,4-6,11H2,1-3H3.
What are the key properties of 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine?
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine has a molecular weight of 213.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 64677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).