1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

C14H27N5S — CID 4776094

IUPAC1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1ccnn1CC
InChIInChI=1S/C14H27N5S/c1-4-18(5-2)11-7-9-15-14(20)16-12-13-8-10-17-19(13)6-3/h8,10H,4-7,9,11-12H2,1-3H3,(H2,15,16,20)
InChIKeyBRIQSDNDLPHQIG-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.60
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 4776094) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID4776094
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1ccnn1CC
InChIInChI=1S/C14H27N5S/c1-4-18(5-2)11-7-9-15-14(20)16-12-13-8-10-17-19(13)6-3/h8,10H,4-7,9,11-12H2,1-3H3,(H2,15,16,20)
InChIKeyBRIQSDNDLPHQIG-UHFFFAOYSA-N
XLogP1.60
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.60
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-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (CID 4776094) is 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is CCN(CC)CCCNC(=S)NCc1ccnn1CC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is BRIQSDNDLPHQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-4-18(5-2)11-7-9-15-14(20)16-12-13-8-10-17-19(13)6-3/h8,10H,4-7,9,11-12H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 297.47 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 4776094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).