1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea

C16H22ClN5OS — CID 19344912

IUPAC1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C16H22ClN5OS/c1-21(2)8-4-7-18-16(24)20-14-10-19-22(11-14)12-23-15-6-3-5-13(17)9-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,18,20,24)
InChIKeySWIQBSQSCQQUHI-UHFFFAOYSA-N
MW367.91 g/mol
LogP2.81
Rot. Bonds8

About 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea

1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 19344912) has the molecular formula C16H22ClN5OS and a molecular weight of 367.91 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID19344912
Molecular FormulaC16H22ClN5OS
Molecular Weight367.91 g/mol
Exact Mass367.12
IUPAC Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C16H22ClN5OS/c1-21(2)8-4-7-18-16(24)20-14-10-19-22(11-14)12-23-15-6-3-5-13(17)9-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,18,20,24)
InChIKeySWIQBSQSCQQUHI-UHFFFAOYSA-N
XLogP2.81
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445526
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
1-[3-(dimethylamino)propyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343176
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19448067
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262105

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea (CID 19344912) is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)Nc1cnn(COc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is SWIQBSQSCQQUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5OS/c1-21(2)8-4-7-18-16(24)20-14-10-19-22(11-14)12-23-15-6-3-5-13(17)9-15/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea?
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 367.91 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 19344912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).