1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea

C18H25ClFN5S — CID 19343950

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C18H25ClFN5S/c1-3-24(4-2)9-5-8-21-18(26)23-16-11-22-25(13-16)12-14-6-7-15(20)10-17(14)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,23,26)
InChIKeyYMTSDJBSKWEILN-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.74
Rot. Bonds9

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 19343950) has the molecular formula C18H25ClFN5S and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID19343950
Molecular FormulaC18H25ClFN5S
Molecular Weight397.95 g/mol
Exact Mass397.15
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C18H25ClFN5S/c1-3-24(4-2)9-5-8-21-18(26)23-16-11-22-25(13-16)12-14-6-7-15(20)10-17(14)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,23,26)
InChIKeyYMTSDJBSKWEILN-UHFFFAOYSA-N
XLogP3.74
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.74
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-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19343967
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19344388
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300753
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea (CID 19343950) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is YMTSDJBSKWEILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN5S/c1-3-24(4-2)9-5-8-21-18(26)23-16-11-22-25(13-16)12-14-6-7-15(20)10-17(14)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 397.95 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 19343950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).