1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea

C13H17N3O3S — CID 972296

IUPAC1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(OC)cc(C(=O)NNC(=S)NC2CC2)c1
InChIInChI=1S/C13H17N3O3S/c1-18-10-5-8(6-11(7-10)19-2)12(17)15-16-13(20)14-9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,15,17)(H2,14,16,20)
InChIKeyIYTYNAXUACRLSG-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.98
Rot. Bonds4

About 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea

1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea (PubChem CID 972296) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea
PubChem CID972296
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(OC)cc(C(=O)NNC(=S)NC2CC2)c1
InChIInChI=1S/C13H17N3O3S/c1-18-10-5-8(6-11(7-10)19-2)12(17)15-16-13(20)14-9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,15,17)(H2,14,16,20)
InChIKeyIYTYNAXUACRLSG-UHFFFAOYSA-N
XLogP0.98
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea (CID 972296) is 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea is COc1cc(OC)cc(C(=O)NNC(=S)NC2CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea?
The InChIKey is IYTYNAXUACRLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-18-10-5-8(6-11(7-10)19-2)12(17)15-16-13(20)14-9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,15,17)(H2,14,16,20).
What are the key properties of 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea?
1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea has a molecular weight of 295.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(3,5-dimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 972296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).