1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

C13H25N5S — CID 4866550

IUPAC1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccnn1CCCNC(=S)NCCCN(C)C
InChIInChI=1S/C13H25N5S/c1-12-6-9-16-18(12)11-5-8-15-13(19)14-7-4-10-17(2)3/h6,9H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,19)
InChIKeyCZURHQSMPMMKGV-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.00
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 4866550) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
PubChem CID4866550
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccnn1CCCNC(=S)NCCCN(C)C
InChIInChI=1S/C13H25N5S/c1-12-6-9-16-18(12)11-5-8-15-13(19)14-7-4-10-17(2)3/h6,9H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,19)
InChIKeyCZURHQSMPMMKGV-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (CID 4866550) is 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is Cc1ccnn1CCCNC(=S)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is CZURHQSMPMMKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-12-6-9-16-18(12)11-5-8-15-13(19)14-7-4-10-17(2)3/h6,9H,4-5,7-8,10-11H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 283.44 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 4866550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).