1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea

C12H11N5O3S — CID 11044948

IUPAC1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)N/C(C#N)=C(\N)C#N)cc1
InChIInChI=1S/C12H11N5O3S/c1-8-2-4-9(5-3-8)21(19,20)17-12(18)16-11(7-14)10(15)6-13/h2-5H,15H2,1H3,(H2,16,17,18)/b11-10-
InChIKeyMWYDOQNLINQMTP-KHPPLWFESA-N
MW305.32 g/mol
LogP0.20
Rot. Bonds3

About 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea

1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 11044948) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID11044948
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)N/C(C#N)=C(\N)C#N)cc1
InChIInChI=1S/C12H11N5O3S/c1-8-2-4-9(5-3-8)21(19,20)17-12(18)16-11(7-14)10(15)6-13/h2-5H,15H2,1H3,(H2,16,17,18)/b11-10-
InChIKeyMWYDOQNLINQMTP-KHPPLWFESA-N
XLogP0.20
TPSA148.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea
CID 161247510
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
sodium 2,2-dicyano-1-[(4-methylphenyl)sulfonylamino]ethenethiolate
CID 135050883
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea (CID 11044948) is 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)N/C(C#N)=C(\N)C#N)cc1.
What is the InChIKey of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is MWYDOQNLINQMTP-KHPPLWFESA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-8-2-4-9(5-3-8)21(19,20)17-12(18)16-11(7-14)10(15)6-13/h2-5H,15H2,1H3,(H2,16,17,18)/b11-10-.
What are the key properties of 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea?
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 305.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 11044948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).