1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea

C13H24ClN5S — CID 4776183

IUPAC1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1nn(CCCNC(=S)NCCCN(C)C)cc1Cl
InChIInChI=1S/C13H24ClN5S/c1-11-12(14)10-19(17-11)9-5-7-16-13(20)15-6-4-8-18(2)3/h10H,4-9H2,1-3H3,(H2,15,16,20)
InChIKeyWDLBXHDPRBYDMM-UHFFFAOYSA-N
MW317.89 g/mol
LogP1.65
Rot. Bonds8

About 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 4776183) has the molecular formula C13H24ClN5S and a molecular weight of 317.89 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID4776183
Molecular FormulaC13H24ClN5S
Molecular Weight317.89 g/mol
Exact Mass317.14
IUPAC Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1nn(CCCNC(=S)NCCCN(C)C)cc1Cl
InChIInChI=1S/C13H24ClN5S/c1-11-12(14)10-19(17-11)9-5-7-16-13(20)15-6-4-8-18(2)3/h10H,4-9H2,1-3H3,(H2,15,16,20)
InChIKeyWDLBXHDPRBYDMM-UHFFFAOYSA-N
XLogP1.65
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 51.65
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-(3,4-dichlorophenyl)thiourea
CID 17299784
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
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19327050
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19325839
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271206
2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide
CID 19551425
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea (CID 4776183) is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea is Cc1nn(CCCNC(=S)NCCCN(C)C)cc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is WDLBXHDPRBYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN5S/c1-11-12(14)10-19(17-11)9-5-7-16-13(20)15-6-4-8-18(2)3/h10H,4-9H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 317.89 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 4776183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).