1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea

C12H22N4OS — CID 51389883

IUPAC1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCCn1cc([C@H](C)NC(=S)NCCOC)c(C)n1
InChIInChI=1S/C12H22N4OS/c1-5-16-8-11(10(3)15-16)9(2)14-12(18)13-6-7-17-4/h8-9H,5-7H2,1-4H3,(H2,13,14,18)/t9-/m0/s1
InChIKeyUKEUOIYRMPXFIQ-VIFPVBQESA-N
MW270.40 g/mol
LogP1.38
Rot. Bonds6

About 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea

1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 51389883) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID51389883
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCCn1cc([C@H](C)NC(=S)NCCOC)c(C)n1
InChIInChI=1S/C12H22N4OS/c1-5-16-8-11(10(3)15-16)9(2)14-12(18)13-6-7-17-4/h8-9H,5-7H2,1-4H3,(H2,13,14,18)/t9-/m0/s1
InChIKeyUKEUOIYRMPXFIQ-VIFPVBQESA-N
XLogP1.38
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea (CID 51389883) is 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea is CCn1cc([C@H](C)NC(=S)NCCOC)c(C)n1.
What is the InChIKey of 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is UKEUOIYRMPXFIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4OS/c1-5-16-8-11(10(3)15-16)9(2)14-12(18)13-6-7-17-4/h8-9H,5-7H2,1-4H3,(H2,13,14,18)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 270.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 51389883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).