1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea

C20H26N4OS — CID 100748698

IUPAC1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)NCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N4OS/c1-15-4-3-11-21-19(15)23-20(26)22-14-16-5-7-17(8-6-16)25-18-9-12-24(2)13-10-18/h3-8,11,18H,9-10,12-14H2,1-2H3,(H2,21,22,23,26)
InChIKeyVCDUHRSBJULZDR-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.35
Rot. Bonds5

About 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 100748698) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID100748698
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)NCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N4OS/c1-15-4-3-11-21-19(15)23-20(26)22-14-16-5-7-17(8-6-16)25-18-9-12-24(2)13-10-18/h3-8,11,18H,9-10,12-14H2,1-2H3,(H2,21,22,23,26)
InChIKeyVCDUHRSBJULZDR-UHFFFAOYSA-N
XLogP3.35
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.35
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-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-phenylurea
CID 50875367
N-methoxy-1-[4-(1-methylpiperidin-4-yl)oxyphenyl]methanamine
CID 115005034
[4-(1-methylpiperidin-4-yl)oxyphenyl]methanol
CID 84686879
(2S)-2-(2,3-dimethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
CID 99972645
2-(2-methoxyphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]acetamide
CID 99970858
N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]methanesulfonamide
CID 99971373
(E)-3-(4-chlorophenyl)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]prop-2-enamide
CID 99970865
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982
3-cyano-3-methyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]butanamide
CID 122140123
N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945290
2-(2-ethylphenoxy)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]propanamide
CID 132660321

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 100748698) is 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)NCc1ccc(OC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is VCDUHRSBJULZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-15-4-3-11-21-19(15)23-20(26)22-14-16-5-7-17(8-6-16)25-18-9-12-24(2)13-10-18/h3-8,11,18H,9-10,12-14H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100748698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).