1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea

C7H11FN2O — CID 144829273

IUPAC1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea
SMILESC=C(C)/C(=C/F)NC(=O)NC
InChIInChI=1S/C7H11FN2O/c1-5(2)6(4-8)10-7(11)9-3/h4H,1H2,2-3H3,(H2,9,10,11)/b6-4-
InChIKeyHMTICPANNYVDOS-XQRVVYSFSA-N
MW158.18 g/mol
LogP1.30
Rot. Bonds2

About 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea

1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea (PubChem CID 144829273) has the molecular formula C7H11FN2O and a molecular weight of 158.18 g/mol. Its IUPAC name is 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea
PubChem CID144829273
Molecular FormulaC7H11FN2O
Molecular Weight158.18 g/mol
Exact Mass158.09
IUPAC Name1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea
SMILESC=C(C)/C(=C/F)NC(=O)NC
InChIInChI=1S/C7H11FN2O/c1-5(2)6(4-8)10-7(11)9-3/h4H,1H2,2-3H3,(H2,9,10,11)/b6-4-
InChIKeyHMTICPANNYVDOS-XQRVVYSFSA-N
XLogP1.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea?
The IUPAC name of 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea (CID 144829273) is 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea?
The canonical SMILES for 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea is C=C(C)/C(=C/F)NC(=O)NC.
What is the InChIKey of 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea?
The InChIKey is HMTICPANNYVDOS-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H11FN2O/c1-5(2)6(4-8)10-7(11)9-3/h4H,1H2,2-3H3,(H2,9,10,11)/b6-4-.
What are the key properties of 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea?
1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea has a molecular weight of 158.18 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-3-methylurea is sourced from PubChem (CID 144829273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).