(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide

C9H13N5O2S — CID 134822015

IUPAC(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide
SMILESCC(=O)c1csc(NC(=O)[C@@H](C)N=C(N)N)n1
InChIInChI=1S/C9H13N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h3-4H,1-2H3,(H4,10,11,12)(H,13,14,16)/t4-/m1/s1
InChIKeyJPZXELHUSVRIOZ-SCSAIBSYSA-N
MW255.30 g/mol
LogP-0.05
Rot. Bonds4

About (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide

(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide (PubChem CID 134822015) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide
PubChem CID134822015
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide
SMILESCC(=O)c1csc(NC(=O)[C@@H](C)N=C(N)N)n1
InChIInChI=1S/C9H13N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h3-4H,1-2H3,(H4,10,11,12)(H,13,14,16)/t4-/m1/s1
InChIKeyJPZXELHUSVRIOZ-SCSAIBSYSA-N
XLogP-0.05
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-aminopropanamide
CID 64556720
2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
CID 64557722
(2R)-N-(4-acetyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 156020031
2-Acetylaminothiazol-4-carboxamide
CID 257200
N-(4-(1-aminoethyl)-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
CID 64557249
(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-aminopropanamide hydrochloride
CID 119031486
(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 134822011
[(2~{r})-1-[(4-Ethanoyl-1,3-Thiazol-2-Yl)amino]-1-Oxidanylidene-Propan-2-Yl]azanium
CID 137348403
N-methyl-2-propionamidothiazole-4-carboxamide
CID 16915486
2-acetamido-N-propyl-1,3-thiazole-4-carboxamide
CID 16915932
2-acetamido-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 40151352
2-acetamido-N-[2-(diethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 45818917

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide?
The IUPAC name of (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide (CID 134822015) is (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide.
What is the SMILES notation for (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide?
The canonical SMILES for (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide is CC(=O)c1csc(NC(=O)[C@@H](C)N=C(N)N)n1.
What is the InChIKey of (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide?
The InChIKey is JPZXELHUSVRIOZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h3-4H,1-2H3,(H4,10,11,12)(H,13,14,16)/t4-/m1/s1.
What are the key properties of (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide?
(2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide has a molecular weight of 255.30 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetyl-1,3-thiazol-2-yl)-2-(diaminomethylideneamino)propanamide is sourced from PubChem (CID 134822015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).