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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Related Compounds

CID 89985805
CID 89985805
CID 123233667
CID 123233667
CID 126534457
CID 126534457
CID 129172977
CID 129172977
CID 129173099
CID 129173099
CID 141890758
CID 141890758
CID 143217249
CID 143217249
CID 143407497
CID 143407497
CID 143971713
CID 143971713
CID 145699457
CID 145699457
CID 145699471
CID 145699471
CID 145699493
CID 145699493

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).