1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea

C12H22ClN5S — CID 19327050

IUPAC1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCCN(C)C
InChIInChI=1S/C12H22ClN5S/c1-4-18-11(10(13)8-16-18)9-15-12(19)14-6-5-7-17(2)3/h8H,4-7,9H2,1-3H3,(H2,14,15,19)
InChIKeyMIJFNAVFPMVSDF-UHFFFAOYSA-N
MW303.86 g/mol
LogP1.47
Rot. Bonds7

About 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea

1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 19327050) has the molecular formula C12H22ClN5S and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID19327050
Molecular FormulaC12H22ClN5S
Molecular Weight303.86 g/mol
Exact Mass303.13
IUPAC Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCCN(C)C
InChIInChI=1S/C12H22ClN5S/c1-4-18-11(10(13)8-16-18)9-15-12(19)14-6-5-7-17(2)3/h8H,4-7,9H2,1-3H3,(H2,14,15,19)
InChIKeyMIJFNAVFPMVSDF-UHFFFAOYSA-N
XLogP1.47
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 51.47
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-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(1-phenylethyl)thiourea
CID 19327048
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 19520643
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 4776183
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324881
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]cyclohexanecarboxamide
CID 19296920
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-methylbenzamide
CID 19322664
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]-2-methoxyethanamine
CID 114652225
1-[3-(dimethylamino)propyl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401597
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19296706
2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
CID 19536837
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea (CID 19327050) is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea is CCn1ncc(Cl)c1CNC(=S)NCCCN(C)C.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is MIJFNAVFPMVSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5S/c1-4-18-11(10(13)8-16-18)9-15-12(19)14-6-5-7-17(2)3/h8H,4-7,9H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 303.86 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 19327050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).