1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea

C14H22N6OS — CID 19445813

IUPAC1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCCn1cc(Cn2cc(NC(=S)NCCCOC)cn2)cn1
InChIInChI=1S/C14H22N6OS/c1-3-19-9-12(7-16-19)10-20-11-13(8-17-20)18-14(22)15-5-4-6-21-2/h7-9,11H,3-6,10H2,1-2H3,(H2,15,18,22)
InChIKeyVAHVRGATYJYLNI-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.47
Rot. Bonds8

About 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea

1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 19445813) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
PubChem CID19445813
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCCn1cc(Cn2cc(NC(=S)NCCCOC)cn2)cn1
InChIInChI=1S/C14H22N6OS/c1-3-19-9-12(7-16-19)10-20-11-13(8-17-20)18-14(22)15-5-4-6-21-2/h7-9,11H,3-6,10H2,1-2H3,(H2,15,18,22)
InChIKeyVAHVRGATYJYLNI-UHFFFAOYSA-N
XLogP1.47
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445833
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
(1-ethylpyrazol-4-yl)thiourea
CID 43543607
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea (CID 19445813) is 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea is CCn1cc(Cn2cc(NC(=S)NCCCOC)cn2)cn1.
What is the InChIKey of 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is VAHVRGATYJYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-3-19-9-12(7-16-19)10-20-11-13(8-17-20)18-14(22)15-5-4-6-21-2/h7-9,11H,3-6,10H2,1-2H3,(H2,15,18,22).
What are the key properties of 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 322.44 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19445813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).