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

C12H23N3S — CID 112555997

IUPAC3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine
SMILESCc1csc(CCNCC(N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3S/c1-9-8-16-11(15-9)5-6-14-7-10(13)12(2,3)4/h8,10,14H,5-7,13H2,1-4H3
InChIKeyPVHGDSFTNHOJQA-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.96
Rot. Bonds5

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

3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine (PubChem CID 112555997) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine
PubChem CID112555997
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine
SMILESCc1csc(CCNCC(N)C(C)(C)C)n1
InChIInChI=1S/C12H23N3S/c1-9-8-16-11(15-9)5-6-14-7-10(13)12(2,3)4/h8,10,14H,5-7,13H2,1-4H3
InChIKeyPVHGDSFTNHOJQA-UHFFFAOYSA-N
XLogP1.96
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.96
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

2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 63000811
2-(4-methyl-1,3-thiazol-2-yl)ethylhydrazine
CID 105220758
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 39071901
1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
CID 114929723
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115592117
3,3-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-amine
CID 105019405
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115453861
2-amino-2-ethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 79813428
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
(2R)-2-amino-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 95035833

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine (CID 112555997) is 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine is Cc1csc(CCNCC(N)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine?
The InChIKey is PVHGDSFTNHOJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9-8-16-11(15-9)5-6-14-7-10(13)12(2,3)4/h8,10,14H,5-7,13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine?
3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine has a molecular weight of 241.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butane-1,2-diamine is sourced from PubChem (CID 112555997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).