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

C13H25N5S — CID 4866539

IUPAC1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C13H25N5S/c1-4-18(5-2)9-6-8-14-13(19)15-11-12-7-10-17(3)16-12/h7,10H,4-6,8-9,11H2,1-3H3,(H2,14,15,19)
InChIKeyHWYVNAHHHXNQRD-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.12
Rot. Bonds8

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

1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 4866539) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID4866539
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)NCc1ccn(C)n1
InChIInChI=1S/C13H25N5S/c1-4-18(5-2)9-6-8-14-13(19)15-11-12-7-10-17(3)16-12/h7,10H,4-6,8-9,11H2,1-3H3,(H2,14,15,19)
InChIKeyHWYVNAHHHXNQRD-UHFFFAOYSA-N
XLogP1.12
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.12
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-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 4866539) is 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is CCN(CC)CCCNC(=S)NCc1ccn(C)n1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is HWYVNAHHHXNQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-4-18(5-2)9-6-8-14-13(19)15-11-12-7-10-17(3)16-12/h7,10H,4-6,8-9,11H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 283.44 g/mol, XLogP of 1.12, 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-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 4866539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).