1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea

C16H14N8O4 — CID 101381275

IUPAC1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea
SMILESNC(=O)NC(=O)Nc1c(NC(=O)NC(N)=O)c2cccnc2c2ncccc12
InChIInChI=1S/C16H14N8O4/c17-13(25)23-15(27)21-11-7-3-1-5-19-9(7)10-8(4-2-6-20-10)12(11)22-16(28)24-14(18)26/h1-6H,(H4,17,21,23,25,27)(H4,18,22,24,26,28)
InChIKeyOOHADRHVMOCBBO-UHFFFAOYSA-N
MW382.34 g/mol
LogP1.18
Rot. Bonds2

About 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea

1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea (PubChem CID 101381275) has the molecular formula C16H14N8O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea.

Molecular Properties

Compound Name1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea
PubChem CID101381275
Molecular FormulaC16H14N8O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea
SMILESNC(=O)NC(=O)Nc1c(NC(=O)NC(N)=O)c2cccnc2c2ncccc12
InChIInChI=1S/C16H14N8O4/c17-13(25)23-15(27)21-11-7-3-1-5-19-9(7)10-8(4-2-6-20-10)12(11)22-16(28)24-14(18)26/h1-6H,(H4,17,21,23,25,27)(H4,18,22,24,26,28)
InChIKeyOOHADRHVMOCBBO-UHFFFAOYSA-N
XLogP1.18
TPSA194.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea?
The IUPAC name of 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea (CID 101381275) is 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea.
What is the SMILES notation for 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea?
The canonical SMILES for 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea is NC(=O)NC(=O)Nc1c(NC(=O)NC(N)=O)c2cccnc2c2ncccc12.
What is the InChIKey of 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea?
The InChIKey is OOHADRHVMOCBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O4/c17-13(25)23-15(27)21-11-7-3-1-5-19-9(7)10-8(4-2-6-20-10)12(11)22-16(28)24-14(18)26/h1-6H,(H4,17,21,23,25,27)(H4,18,22,24,26,28).
What are the key properties of 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea?
1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea has a molecular weight of 382.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-[6-(carbamoylcarbamoylamino)-1,10-phenanthrolin-5-yl]urea is sourced from PubChem (CID 101381275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).