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

C12H23N5S — CID 19324881

IUPAC1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)NCCCN(C)C
InChIInChI=1S/C12H23N5S/c1-10-11(9-17(4)15-10)8-14-12(18)13-6-5-7-16(2)3/h9H,5-8H2,1-4H3,(H2,13,14,18)
InChIKeyFVKYHXHLWQRWLL-UHFFFAOYSA-N
MW269.42 g/mol
LogP0.64
Rot. Bonds6

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

1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324881) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324881
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)NCCCN(C)C
InChIInChI=1S/C12H23N5S/c1-10-11(9-17(4)15-10)8-14-12(18)13-6-5-7-16(2)3/h9H,5-8H2,1-4H3,(H2,13,14,18)
InChIKeyFVKYHXHLWQRWLL-UHFFFAOYSA-N
XLogP0.64
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 50.64
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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Related Compounds

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 4776183
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
1-[3-(dimethylamino)propyl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401597
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
N-[(1,3-dimethylpyrazol-4-yl)methyl]pentanamide
CID 42352342
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19573058
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-hydroxypentanamide
CID 112672114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (CID 19324881) is 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)cc1CNC(=S)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is FVKYHXHLWQRWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-10-11(9-17(4)15-10)8-14-12(18)13-6-5-7-16(2)3/h9H,5-8H2,1-4H3,(H2,13,14,18).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 269.42 g/mol, XLogP of 0.64, 6 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-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).