1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea

C14H16ClN5O2S — CID 144837882

IUPAC1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea
SMILESNNC(=O)N(N)c1cccc(C2CC2)c1SCc1ncc(Cl)o1
InChIInChI=1S/C14H16ClN5O2S/c15-11-6-18-12(22-11)7-23-13-9(8-4-5-8)2-1-3-10(13)20(17)14(21)19-16/h1-3,6,8H,4-5,7,16-17H2,(H,19,21)
InChIKeyBFNOTKIHVKDFIF-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.76
Rot. Bonds5

About 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea

1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea (PubChem CID 144837882) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea
PubChem CID144837882
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea
SMILESNNC(=O)N(N)c1cccc(C2CC2)c1SCc1ncc(Cl)o1
InChIInChI=1S/C14H16ClN5O2S/c15-11-6-18-12(22-11)7-23-13-9(8-4-5-8)2-1-3-10(13)20(17)14(21)19-16/h1-3,6,8H,4-5,7,16-17H2,(H,19,21)
InChIKeyBFNOTKIHVKDFIF-UHFFFAOYSA-N
XLogP2.76
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea (CID 144837882) is 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea is NNC(=O)N(N)c1cccc(C2CC2)c1SCc1ncc(Cl)o1.
What is the InChIKey of 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea?
The InChIKey is BFNOTKIHVKDFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c15-11-6-18-12(22-11)7-23-13-9(8-4-5-8)2-1-3-10(13)20(17)14(21)19-16/h1-3,6,8H,4-5,7,16-17H2,(H,19,21).
What are the key properties of 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea?
1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea has a molecular weight of 353.84 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea is sourced from PubChem (CID 144837882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).