1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea

C11H13N5O2 — CID 175053322

IUPAC1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C#N)cc(NC(=O)NC)c1
InChIInChI=1S/C11H13N5O2/c1-13-10(17)15-8-3-7(6-12)4-9(5-8)16-11(18)14-2/h3-5H,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyPISKRNPRJQVVBN-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.06
Rot. Bonds2

About 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea

1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea (PubChem CID 175053322) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
PubChem CID175053322
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C#N)cc(NC(=O)NC)c1
InChIInChI=1S/C11H13N5O2/c1-13-10(17)15-8-3-7(6-12)4-9(5-8)16-11(18)14-2/h3-5H,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyPISKRNPRJQVVBN-UHFFFAOYSA-N
XLogP1.06
TPSA106.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-[3-methyl-5-(methylcarbamoylamino)phenyl]acetamide
CID 129095419
1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 174941212
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648
1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 174941203
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384620
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea (CID 175053322) is 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea is CNC(=O)Nc1cc(C#N)cc(NC(=O)NC)c1.
What is the InChIKey of 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The InChIKey is PISKRNPRJQVVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-13-10(17)15-8-3-7(6-12)4-9(5-8)16-11(18)14-2/h3-5H,1-2H3,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea?
1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea has a molecular weight of 247.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea is sourced from PubChem (CID 175053322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).