1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea

C15H14BrN3S — CID 3003667

IUPAC1-(5-bromo-2-pyridinyl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
SMILESC1[C@@H]([C@@H]1NC(=S)NC2=NC=C(C=C2)Br)C3=CC=CC=C3
InChIInChI=1S/C15H14BrN3S/c16-11-6-7-14(17-9-11)19-15(20)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKeyWDYJSZQUBJOQCI-CHWSQXEVSA-N
MW348.30 g/mol
LogP3.40
Rot. Bonds3

About 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea

1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea (PubChem CID 3003667) has the molecular formula C15H14BrN3S and a molecular weight of 348.30 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea.

Molecular Properties

Compound Name1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
PubChem CID3003667
Molecular FormulaC15H14BrN3S
Molecular Weight348.30 g/mol
Exact Mass347.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
SMILESC1[C@@H]([C@@H]1NC(=S)NC2=NC=C(C=C2)Br)C3=CC=CC=C3
InChIInChI=1S/C15H14BrN3S/c16-11-6-7-14(17-9-11)19-15(20)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKeyWDYJSZQUBJOQCI-CHWSQXEVSA-N
XLogP3.40
TPSA69.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea?
The IUPAC name of 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea (CID 3003667) is 1-(5-bromo-2-pyridinyl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea.
What is the SMILES notation for 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea?
The canonical SMILES for 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea is C1[C@@H]([C@@H]1NC(=S)NC2=NC=C(C=C2)Br)C3=CC=CC=C3.
What is the InChIKey of 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea?
The InChIKey is WDYJSZQUBJOQCI-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H14BrN3S/c16-11-6-7-14(17-9-11)19-15(20)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H2,17,18,19,20)/t12-,13-/m1/s1.
What are the key properties of 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea?
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea has a molecular weight of 348.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea is sourced from PubChem (CID 3003667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).