1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

C18H31N7S — CID 19445881

IUPAC1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1
InChIInChI=1S/C18H31N7S/c1-5-23(6-2)10-8-9-19-18(26)22-17-12-20-24(14-17)13-16-11-21-25(7-3)15(16)4/h11-12,14H,5-10,13H2,1-4H3,(H2,19,22,26)
InChIKeyDKWFENDTWRKVCZ-UHFFFAOYSA-N
MW377.56 g/mol
LogP2.47
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445881) has the molecular formula C18H31N7S and a molecular weight of 377.56 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445881
Molecular FormulaC18H31N7S
Molecular Weight377.56 g/mol
Exact Mass377.24
IUPAC Name1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1
InChIInChI=1S/C18H31N7S/c1-5-23(6-2)10-8-9-19-18(26)22-17-12-20-24(14-17)13-16-11-21-25(7-3)15(16)4/h11-12,14H,5-10,13H2,1-4H3,(H2,19,22,26)
InChIKeyDKWFENDTWRKVCZ-UHFFFAOYSA-N
XLogP2.47
TPSA62.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 52.47
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

1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-(2-ethoxyphenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445890
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445881) is 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCN(CC)CCCNC(=S)Nc1cnn(Cc2cnn(CC)c2C)c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is DKWFENDTWRKVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7S/c1-5-23(6-2)10-8-9-19-18(26)22-17-12-20-24(14-17)13-16-11-21-25(7-3)15(16)4/h11-12,14H,5-10,13H2,1-4H3,(H2,19,22,26).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 377.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).