1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C21H28N4OS — CID 125047804

IUPAC1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCOc1cccnc1NC(=S)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-15-6-5-13-25(14-15)18-10-8-17(9-11-18)16(2)23-21(27)24-20-19(26-3)7-4-12-22-20/h4,7-12,15-16H,5-6,13-14H2,1-3H3,(H2,22,23,24,27)/t15-,16-/m0/s1
InChIKeyACDMPTAJBJJZJQ-HOTGVXAUSA-N
MW384.55 g/mol
LogP4.37
Rot. Bonds5

About 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 125047804) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
PubChem CID125047804
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCOc1cccnc1NC(=S)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4OS/c1-15-6-5-13-25(14-15)18-10-8-17(9-11-18)16(2)23-21(27)24-20-19(26-3)7-4-12-22-20/h4,7-12,15-16H,5-6,13-14H2,1-3H3,(H2,22,23,24,27)/t15-,16-/m0/s1
InChIKeyACDMPTAJBJJZJQ-HOTGVXAUSA-N
XLogP4.37
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716021
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042562
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
1-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 125047804) is 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is COc1cccnc1NC(=S)N[C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The InChIKey is ACDMPTAJBJJZJQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-6-5-13-25(14-15)18-10-8-17(9-11-18)16(2)23-21(27)24-20-19(26-3)7-4-12-22-20/h4,7-12,15-16H,5-6,13-14H2,1-3H3,(H2,22,23,24,27)/t15-,16-/m0/s1.
What are the key properties of 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 125047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).