2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide

C12H21N3S2 — CID 82435210

IUPAC2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)Cc1nc(C(C)C)c(C(N)=S)s1
InChIInChI=1S/C12H21N3S2/c1-5-15(6-2)7-9-14-10(8(3)4)11(17-9)12(13)16/h8H,5-7H2,1-4H3,(H2,13,16)
InChIKeyBGKYENGLQBPWSJ-UHFFFAOYSA-N
MW271.46 g/mol
LogP2.74
Rot. Bonds6

About 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide

2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide (PubChem CID 82435210) has the molecular formula C12H21N3S2 and a molecular weight of 271.46 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
PubChem CID82435210
Molecular FormulaC12H21N3S2
Molecular Weight271.46 g/mol
Exact Mass271.12
IUPAC Name2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)Cc1nc(C(C)C)c(C(N)=S)s1
InChIInChI=1S/C12H21N3S2/c1-5-15(6-2)7-9-14-10(8(3)4)11(17-9)12(13)16/h8H,5-7H2,1-4H3,(H2,13,16)
InChIKeyBGKYENGLQBPWSJ-UHFFFAOYSA-N
XLogP2.74
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427411
2-[2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435214
2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
CID 82434321
N-[[2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82435204
2-[(dimethylamino)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430404
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboximidamide
CID 82439378
1-[2-(diethylaminomethyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 82441470
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
2-(diethylaminomethyl)-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432930
1-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82435157
2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427335
2-[2-[2-(diethylamino)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435403

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide (CID 82435210) is 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide is CCN(CC)Cc1nc(C(C)C)c(C(N)=S)s1.
What is the InChIKey of 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The InChIKey is BGKYENGLQBPWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-5-15(6-2)7-9-14-10(8(3)4)11(17-9)12(13)16/h8H,5-7H2,1-4H3,(H2,13,16).
What are the key properties of 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide has a molecular weight of 271.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).