N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine

C9H16ClN3S — CID 83152296

IUPACN-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1nc(Cl)cs1
InChIInChI=1S/C9H16ClN3S/c1-13(2)6-4-3-5-11-9-12-8(10)7-14-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPBJDYWDYWPIWEK-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.55
Rot. Bonds6

About N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine

N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 83152296) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID83152296
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC NameN-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1nc(Cl)cs1
InChIInChI=1S/C9H16ClN3S/c1-13(2)6-4-3-5-11-9-12-8(10)7-14-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPBJDYWDYWPIWEK-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(7-methyloctyl)-1,3-thiazol-2-amine
CID 107816095
4-chloro-N-(3-methylsulfanylpropyl)-1,3-thiazol-2-amine
CID 83153503
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 84761937
N-(4-chloro-1,3-thiazol-2-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 83153379
N'-(4-chloro-1,3-thiazol-2-yl)-N-ethylethane-1,2-diamine
CID 83156277
4-chloro-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 83153720
2-amino-2-[2-[4-(dimethylamino)butylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527655
4-chloro-N-(2-cyclopropylethyl)-1,3-thiazol-2-amine
CID 83153628
3-[(4-chloro-1,3-thiazol-2-yl)amino]-N,N-diethylpropanamide
CID 83152406
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 83153478
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
2-N-[4-(dimethylamino)butyl]-1,3-thiazole-2,5-diamine
CID 102768195

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine (CID 83152296) is N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNc1nc(Cl)cs1.
What is the InChIKey of N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is PBJDYWDYWPIWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-13(2)6-4-3-5-11-9-12-8(10)7-14-9/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine?
N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 233.77 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-thiazol-2-yl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 83152296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).