1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

C14H27N5S — CID 4865022

IUPAC1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1cn(C)nc1C
InChIInChI=1S/C14H27N5S/c1-5-19(6-2)9-7-8-15-14(20)16-10-13-11-18(4)17-12(13)3/h11H,5-10H2,1-4H3,(H2,15,16,20)
InChIKeyMLMPICBHFCTWGG-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.42
Rot. Bonds8

About 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 4865022) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID4865022
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1cn(C)nc1C
InChIInChI=1S/C14H27N5S/c1-5-19(6-2)9-7-8-15-14(20)16-10-13-11-18(4)17-12(13)3/h11H,5-10H2,1-4H3,(H2,15,16,20)
InChIKeyMLMPICBHFCTWGG-UHFFFAOYSA-N
XLogP1.42
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.42
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-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (CID 4865022) is 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is CCN(CC)CCCNC(=S)NCc1cn(C)nc1C.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is MLMPICBHFCTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-5-19(6-2)9-7-8-15-14(20)16-10-13-11-18(4)17-12(13)3/h11H,5-10H2,1-4H3,(H2,15,16,20).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 297.47 g/mol, XLogP of 1.42, 8 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-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 4865022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).