1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea

C17H21N3O2S — CID 100668845

IUPAC1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
SMILESCOc1cc(CNC(=S)Nc2ccncc2)ccc1OC(C)C
InChIInChI=1S/C17H21N3O2S/c1-12(2)22-15-5-4-13(10-16(15)21-3)11-19-17(23)20-14-6-8-18-9-7-14/h4-10,12H,11H2,1-3H3,(H2,18,19,20,23)
InChIKeySPLJDPBTINFIJY-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.36
Rot. Bonds6

About 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea

1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea (PubChem CID 100668845) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
PubChem CID100668845
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
SMILESCOc1cc(CNC(=S)Nc2ccncc2)ccc1OC(C)C
InChIInChI=1S/C17H21N3O2S/c1-12(2)22-15-5-4-13(10-16(15)21-3)11-19-17(23)20-14-6-8-18-9-7-14/h4-10,12H,11H2,1-3H3,(H2,18,19,20,23)
InChIKeySPLJDPBTINFIJY-UHFFFAOYSA-N
XLogP3.36
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668268
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenol
CID 43742604
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea (CID 100668845) is 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea is COc1cc(CNC(=S)Nc2ccncc2)ccc1OC(C)C.
What is the InChIKey of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea?
The InChIKey is SPLJDPBTINFIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12(2)22-15-5-4-13(10-16(15)21-3)11-19-17(23)20-14-6-8-18-9-7-14/h4-10,12H,11H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea?
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea has a molecular weight of 331.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100668845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).