1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea

C12H12N4O2 — CID 51050088

IUPAC1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C12H12N4O2/c1-18-11-4-2-10(3-5-11)15-12(17)16(8-6-13)9-7-14/h2-5H,8-9H2,1H3,(H,15,17)
InChIKeyCSCLTPKAUXZVNR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.58
Rot. Bonds4

About 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea

1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea (PubChem CID 51050088) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
PubChem CID51050088
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C12H12N4O2/c1-18-11-4-2-10(3-5-11)15-12(17)16(8-6-13)9-7-14/h2-5H,8-9H2,1H3,(H,15,17)
InChIKeyCSCLTPKAUXZVNR-UHFFFAOYSA-N
XLogP1.58
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87927226
2-[cyanomethyl(ethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 37426429
1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61342198
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
methyl 2-[(4-methoxyphenyl)carbamoyl-propylamino]acetate
CID 60969496
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-[(4-methoxyphenyl)carbamoyl]-1,3-bis(4-methylphenyl)urea
CID 102245871
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
2-[4-(cyanomethyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 586701

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea (CID 51050088) is 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea?
The InChIKey is CSCLTPKAUXZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-11-4-2-10(3-5-11)15-12(17)16(8-6-13)9-7-14/h2-5H,8-9H2,1H3,(H,15,17).
What are the key properties of 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea?
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea has a molecular weight of 244.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 51050088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).