1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

C16H23N5OS — CID 2824632

IUPAC1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1
InChIInChI=1S/C16H23N5OS/c1-12-10-21(11-13(2)22-12)15-6-4-14(5-7-15)19-16(23)20-18-9-3-8-17/h4-7,12-13,18H,3,9-11H2,1-2H3,(H2,19,20,23)
InChIKeyREXZRPYKFHVALD-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.00
Rot. Bonds5

About 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (PubChem CID 2824632) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
PubChem CID2824632
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1
InChIInChI=1S/C16H23N5OS/c1-12-10-21(11-13(2)22-12)15-6-4-14(5-7-15)19-16(23)20-18-9-3-8-17/h4-7,12-13,18H,3,9-11H2,1-2H3,(H2,19,20,23)
InChIKeyREXZRPYKFHVALD-UHFFFAOYSA-N
XLogP2.00
TPSA72.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The IUPAC name of 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (CID 2824632) is 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The canonical SMILES for 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is CC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1.
What is the InChIKey of 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The InChIKey is REXZRPYKFHVALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-12-10-21(11-13(2)22-12)15-6-4-14(5-7-15)19-16(23)20-18-9-3-8-17/h4-7,12-13,18H,3,9-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea has a molecular weight of 333.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethylamino)-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is sourced from PubChem (CID 2824632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).