4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine

C13H17ClN2S — CID 3847334

IUPAC4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine
SMILESNc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1
InChIInChI=1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16)
InChIKeyTXTLCPGTCAUVNV-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.55
Rot. Bonds1

About 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine

4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine (PubChem CID 3847334) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine
PubChem CID3847334
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine
SMILESNc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1
InChIInChI=1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16)
InChIKeyTXTLCPGTCAUVNV-UHFFFAOYSA-N
XLogP3.55
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantyl)-N-methyl-1,3-thiazol-2-amine
CID 2872194
4-(1-Adamantyl)-1,3-thiazol-2-amine
CID 616434
4-Adamantan-1-ylmethyl-thiazol-2-ylamine
CID 2836061
4-(1-Adamantyl)-2-aminothiazole hydrochloride
CID 2828153
4-(1-adamantyl)-N-ethyl-1,3-thiazol-2-amine
CID 2834325
4-Tricyclo[4.3.1.1*3,8*]undec-1-yl-thiazol-2-ylamine
CID 4137288
4-(1-adamantyl)-N-ethyl-1,3-thiazol-2-amine Hydrochloride
CID 2834326
4-(4,4-Dimethylcyclohexyl)-1,3-thiazol-2-amine hydrochloride
CID 145867409
4-(1-adamantyl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 8900392
4-(1-Adamantyl)-2-chlorothiazole
CID 15504840
4-(1-adamantyl)-N-(2-adamantylideneamino)-1,3-thiazol-2-amine
CID 118984995
N-((1s,3s)-adamantan-1-yl)-4-(t-butyl)thiazol-2-amine
CID 171665763

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine (CID 3847334) is 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine is Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1.
What is the InChIKey of 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine?
The InChIKey is TXTLCPGTCAUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16).
What are the key properties of 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine?
4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine has a molecular weight of 268.81 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 3847334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).