4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide

C12H20N6O2S — CID 116672296

IUPAC4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)NCCNC(=O)c1sc(NC2CC2)nc1N
InChIInChI=1S/C12H20N6O2S/c1-18(2)12(20)15-6-5-14-10(19)8-9(13)17-11(21-8)16-7-3-4-7/h7H,3-6,13H2,1-2H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyXHBPNHRASHYYRI-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.30
Rot. Bonds6

About 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide

4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 116672296) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID116672296
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)NCCNC(=O)c1sc(NC2CC2)nc1N
InChIInChI=1S/C12H20N6O2S/c1-18(2)12(20)15-6-5-14-10(19)8-9(13)17-11(21-8)16-7-3-4-7/h7H,3-6,13H2,1-2H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyXHBPNHRASHYYRI-UHFFFAOYSA-N
XLogP0.30
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(carbamoylamino)ethyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
CID 116672311
4-amino-2-(cyclopropylamino)-N-[4-(dimethylamino)butyl]-1,3-thiazole-5-carboxamide
CID 116665016
4-amino-2-(cyclopropylamino)-N-octyl-1,3-thiazole-5-carboxamide
CID 116672019
4-amino-2-(cyclopropylamino)-N-(5-hydroxypentyl)-1,3-thiazole-5-carboxamide
CID 107324438
4-amino-2-(cyclobutylamino)-N-[2-[ethyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 116665514
4-amino-2-(cyclopropylamino)-N-(3-ethoxypropyl)-1,3-thiazole-5-carboxamide
CID 116668842
4-amino-2-(cyclopropylamino)-N-[(1-methylcyclopropyl)methyl]-1,3-thiazole-5-carboxamide
CID 114102698
4-amino-2-(cyclopropylamino)-N-(2,3-dimethylbutyl)-1,3-thiazole-5-carboxamide
CID 116666984
4-amino-2-(cyclopropylamino)-N-[3-(2-hydroxyethoxy)propyl]-1,3-thiazole-5-carboxamide
CID 106311932
4-amino-2-(cyclopropylamino)-N-(4-propan-2-yloxybutyl)-1,3-thiazole-5-carboxamide
CID 106015527
4-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
CID 106280952
4-amino-2-(cyclopropylamino)-N-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 116670620

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 116672296) is 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide is CN(C)C(=O)NCCNC(=O)c1sc(NC2CC2)nc1N.
What is the InChIKey of 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XHBPNHRASHYYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-18(2)12(20)15-6-5-14-10(19)8-9(13)17-11(21-8)16-7-3-4-7/h7H,3-6,13H2,1-2H3,(H,14,19)(H,15,20)(H,16,17).
What are the key properties of 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide?
4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(cyclopropylamino)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116672296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).