1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C12H21N5OS — CID 4163821

IUPAC1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCCCCNC(=S)NNC(=O)CCn1cc(C)cn1
InChIInChI=1S/C12H21N5OS/c1-3-4-6-13-12(19)16-15-11(18)5-7-17-9-10(2)8-14-17/h8-9H,3-7H2,1-2H3,(H,15,18)(H2,13,16,19)
InChIKeyBHVPORGALVOMEH-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.88
Rot. Bonds6

About 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 4163821) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID4163821
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCCCCNC(=S)NNC(=O)CCn1cc(C)cn1
InChIInChI=1S/C12H21N5OS/c1-3-4-6-13-12(19)16-15-11(18)5-7-17-9-10(2)8-14-17/h8-9H,3-7H2,1-2H3,(H,15,18)(H2,13,16,19)
InChIKeyBHVPORGALVOMEH-UHFFFAOYSA-N
XLogP0.88
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea
CID 4775106
N-butyl-2-(4-methylpyrazol-1-yl)acetamide
CID 19526650
N-butyl-3-(4-chloropyrazol-1-yl)propanamide
CID 19539689
3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19559644
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
1-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylthiourea
CID 19573005
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
N-cyclopropyl-3-(4-methylpyrazol-1-yl)propanamide
CID 19559575
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
N-(4-aminophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60871929

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 4163821) is 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is CCCCNC(=S)NNC(=O)CCn1cc(C)cn1.
What is the InChIKey of 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is BHVPORGALVOMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-3-4-6-13-12(19)16-15-11(18)5-7-17-9-10(2)8-14-17/h8-9H,3-7H2,1-2H3,(H,15,18)(H2,13,16,19).
What are the key properties of 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 283.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 4163821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).