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

C12H22BrN5S — CID 19334251

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H22BrN5S/c1-17(2)7-3-5-14-12(19)15-6-4-8-18-10-11(13)9-16-18/h9-10H,3-8H2,1-2H3,(H2,14,15,19)
InChIKeySHIIBVLQDQDPFU-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.45
Rot. Bonds8

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

1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 19334251) has the molecular formula C12H22BrN5S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID19334251
Molecular FormulaC12H22BrN5S
Molecular Weight348.31 g/mol
Exact Mass347.08
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H22BrN5S/c1-17(2)7-3-5-14-12(19)15-6-4-8-18-10-11(13)9-16-18/h9-10H,3-8H2,1-2H3,(H2,14,15,19)
InChIKeySHIIBVLQDQDPFU-UHFFFAOYSA-N
XLogP1.45
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.45
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-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
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-methylphenyl)thiourea
CID 17269871
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
1-amino-3-[2-(4-bromopyrazol-1-yl)ethyl]thiourea
CID 130563777
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(2,4-difluorophenyl)thiourea
CID 2206354
1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324881
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19327050
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea (CID 19334251) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is SHIIBVLQDQDPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN5S/c1-17(2)7-3-5-14-12(19)15-6-4-8-18-10-11(13)9-16-18/h9-10H,3-8H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 348.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 19334251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).