[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea

C11H16N4OS — CID 173348473

IUPAC[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea
SMILESCOC(Cc1ccccc1)N=C(N)NC(N)=S
InChIInChI=1S/C11H16N4OS/c1-16-9(14-10(12)15-11(13)17)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H5,12,13,14,15,17)
InChIKeyPQCIWFPZALREBR-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.35
Rot. Bonds4

About [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea

[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea (PubChem CID 173348473) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea
PubChem CID173348473
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea
SMILESCOC(Cc1ccccc1)N=C(N)NC(N)=S
InChIInChI=1S/C11H16N4OS/c1-16-9(14-10(12)15-11(13)17)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H5,12,13,14,15,17)
InChIKeyPQCIWFPZALREBR-UHFFFAOYSA-N
XLogP0.35
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea?
The IUPAC name of [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea (CID 173348473) is [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea.
What is the SMILES notation for [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea?
The canonical SMILES for [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea is COC(Cc1ccccc1)N=C(N)NC(N)=S.
What is the InChIKey of [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea?
The InChIKey is PQCIWFPZALREBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-16-9(14-10(12)15-11(13)17)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H5,12,13,14,15,17).
What are the key properties of [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea?
[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea has a molecular weight of 252.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 173348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).