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

C12H18N6S — CID 19445833

IUPAC1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1cnn(Cc2cnn(CC)c2)c1
InChIInChI=1S/C12H18N6S/c1-3-13-12(19)16-11-6-15-18(9-11)8-10-5-14-17(4-2)7-10/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,19)
InChIKeyUUAUCKZRSPNSNG-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.45
Rot. Bonds5

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

1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445833) has the molecular formula C12H18N6S and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445833
Molecular FormulaC12H18N6S
Molecular Weight278.39 g/mol
Exact Mass278.13
IUPAC Name1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCNC(=S)Nc1cnn(Cc2cnn(CC)c2)c1
InChIInChI=1S/C12H18N6S/c1-3-13-12(19)16-11-6-15-18(9-11)8-10-5-14-17(4-2)7-10/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,19)
InChIKeyUUAUCKZRSPNSNG-UHFFFAOYSA-N
XLogP1.45
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19445813
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
(1-ethylpyrazol-4-yl)thiourea
CID 43543607
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
2-chloro-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340031

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445833) is 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCNC(=S)Nc1cnn(Cc2cnn(CC)c2)c1.
What is the InChIKey of 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is UUAUCKZRSPNSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-3-13-12(19)16-11-6-15-18(9-11)8-10-5-14-17(4-2)7-10/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,19).
What are the key properties of 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 278.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).