1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea

C18H26N4OS — CID 19324836

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H26N4OS/c1-4-23-12-8-11-19-18(24)20-13-17-14(2)21-22(15(17)3)16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,19,20,24)
InChIKeyHTNYVYDOWMASMA-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.88
Rot. Bonds8

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19324836) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID19324836
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H26N4OS/c1-4-23-12-8-11-19-18(24)20-13-17-14(2)21-22(15(17)3)16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,19,20,24)
InChIKeyHTNYVYDOWMASMA-UHFFFAOYSA-N
XLogP2.88
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.88
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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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19324823
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenoxybutanamide
CID 46653199
1-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871295
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82714639

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 19324836) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is HTNYVYDOWMASMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-4-23-12-8-11-19-18(24)20-13-17-14(2)21-22(15(17)3)16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 346.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 19324836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).