3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C16H21N3OS — CID 40597063

IUPAC3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(Cc1ccccn1)Cc1ccco1
InChIInChI=1S/C16H21N3OS/c1-3-13(2)18-16(21)19(12-15-8-6-10-20-15)11-14-7-4-5-9-17-14/h4-10,13H,3,11-12H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyBUBDBPVKIYKYCZ-CYBMUJFWSA-N
MW303.43 g/mol
LogP3.35
Rot. Bonds6

About 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 40597063) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID40597063
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(Cc1ccccn1)Cc1ccco1
InChIInChI=1S/C16H21N3OS/c1-3-13(2)18-16(21)19(12-15-8-6-10-20-15)11-14-7-4-5-9-17-14/h4-10,13H,3,11-12H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyBUBDBPVKIYKYCZ-CYBMUJFWSA-N
XLogP3.35
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 40597063) is 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is CC[C@@H](C)NC(=S)N(Cc1ccccn1)Cc1ccco1.
What is the InChIKey of 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is BUBDBPVKIYKYCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-13(2)18-16(21)19(12-15-8-6-10-20-15)11-14-7-4-5-9-17-14/h4-10,13H,3,11-12H2,1-2H3,(H,18,21)/t13-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 303.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 40597063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).