N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide

C11H13N7OS — CID 139694738

IUPACN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C11H13N7OS/c1-6(19)15-4-7-2-3-14-9(16-7)8-5-20-11(17-8)18-10(12)13/h2-3,5H,4H2,1H3,(H,15,19)(H4,12,13,17,18)
InChIKeyRQRRJKODWVDOJL-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.14
Rot. Bonds4

About N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide

N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 139694738) has the molecular formula C11H13N7OS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
PubChem CID139694738
Molecular FormulaC11H13N7OS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide
SMILESCC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)n1
InChIInChI=1S/C11H13N7OS/c1-6(19)15-4-7-2-3-14-9(16-7)8-5-20-11(17-8)18-10(12)13/h2-3,5H,4H2,1H3,(H,15,19)(H4,12,13,17,18)
InChIKeyRQRRJKODWVDOJL-UHFFFAOYSA-N
XLogP0.14
TPSA132.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide (CID 139694738) is N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is CC(=O)NCc1ccnc(-c2csc(N=C(N)N)n2)n1.
What is the InChIKey of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is RQRRJKODWVDOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7OS/c1-6(19)15-4-7-2-3-14-9(16-7)8-5-20-11(17-8)18-10(12)13/h2-3,5H,4H2,1H3,(H,15,19)(H4,12,13,17,18).
What are the key properties of N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide?
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 291.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 139694738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).