1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea

C17H21N3OS — CID 100752974

IUPAC1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2ccncc2)cc1C
InChIInChI=1S/C17H21N3OS/c1-12-4-5-16(10-13(12)2)21-11-14(3)19-17(22)20-15-6-8-18-9-7-15/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m1/s1
InChIKeyBXERQWYQTUKNAJ-CQSZACIVSA-N
MW315.44 g/mol
LogP3.45
Rot. Bonds5

About 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea

1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea (PubChem CID 100752974) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
PubChem CID100752974
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2ccncc2)cc1C
InChIInChI=1S/C17H21N3OS/c1-12-4-5-16(10-13(12)2)21-11-14(3)19-17(22)20-15-6-8-18-9-7-15/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m1/s1
InChIKeyBXERQWYQTUKNAJ-CQSZACIVSA-N
XLogP3.45
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 133154726
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991
1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 133230923
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea (CID 100752974) is 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea is Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccncc2)cc1C.
What is the InChIKey of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
The InChIKey is BXERQWYQTUKNAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-4-5-16(10-13(12)2)21-11-14(3)19-17(22)20-15-6-8-18-9-7-15/h4-10,14H,11H2,1-3H3,(H2,18,19,20,22)/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea?
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea has a molecular weight of 315.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100752974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).