1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea

C17H25N5OS — CID 75374593

IUPAC1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(SCCN(C)C)cc1)c1cnn(C)c1
InChIInChI=1S/C17H25N5OS/c1-13(14-11-18-22(4)12-14)19-17(23)20-15-5-7-16(8-6-15)24-10-9-21(2)3/h5-8,11-13H,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyDBTAPODHRPOGHG-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea

1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 75374593) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID75374593
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(SCCN(C)C)cc1)c1cnn(C)c1
InChIInChI=1S/C17H25N5OS/c1-13(14-11-18-22(4)12-14)19-17(23)20-15-5-7-16(8-6-15)24-10-9-21(2)3/h5-8,11-13H,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyDBTAPODHRPOGHG-UHFFFAOYSA-N
XLogP2.96
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-acetylphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147173
1-[1-(4-ethylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)urea
CID 86987830
1-(2,3-dichlorophenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147163
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
CID 146129464
3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56825761
1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 125130723
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97218514
(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 114286382
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (CID 75374593) is 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea is CC(NC(=O)Nc1ccc(SCCN(C)C)cc1)c1cnn(C)c1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is DBTAPODHRPOGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-13(14-11-18-22(4)12-14)19-17(23)20-15-5-7-16(8-6-15)24-10-9-21(2)3/h5-8,11-13H,9-10H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 347.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 75374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).