2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile

C10H12N4S — CID 170009714

IUPAC2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile
SMILESC=C/C=C\c1nc(N(N)CC#N)sc1C
InChIInChI=1S/C10H12N4S/c1-3-4-5-9-8(2)15-10(13-9)14(12)7-6-11/h3-5H,1,7,12H2,2H3/b5-4-
InChIKeyBTMSZZACQADYLX-PLNGDYQASA-N
MW220.30 g/mol
LogP1.85
Rot. Bonds4

About 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile

2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile (PubChem CID 170009714) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile
PubChem CID170009714
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile
SMILESC=C/C=C\c1nc(N(N)CC#N)sc1C
InChIInChI=1S/C10H12N4S/c1-3-4-5-9-8(2)15-10(13-9)14(12)7-6-11/h3-5H,1,7,12H2,2H3/b5-4-
InChIKeyBTMSZZACQADYLX-PLNGDYQASA-N
XLogP1.85
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile?
The IUPAC name of 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile (CID 170009714) is 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile is C=C/C=C\c1nc(N(N)CC#N)sc1C.
What is the InChIKey of 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile?
The InChIKey is BTMSZZACQADYLX-PLNGDYQASA-N. The full InChI is InChI=1S/C10H12N4S/c1-3-4-5-9-8(2)15-10(13-9)14(12)7-6-11/h3-5H,1,7,12H2,2H3/b5-4-.
What are the key properties of 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile?
2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile has a molecular weight of 220.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]amino]acetonitrile is sourced from PubChem (CID 170009714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).