1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

C19H28N4S — CID 17298310

IUPAC1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)c2cnn(CC)c2C)cc1
InChIInChI=1S/C19H28N4S/c1-6-13(3)16-8-10-17(11-9-16)22-19(24)21-14(4)18-12-20-23(7-2)15(18)5/h8-14H,6-7H2,1-5H3,(H2,21,22,24)
InChIKeyIMJSWIGEOUMVLW-UHFFFAOYSA-N
MW344.53 g/mol
LogP4.77
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 17298310) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID17298310
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NC(C)c2cnn(CC)c2C)cc1
InChIInChI=1S/C19H28N4S/c1-6-13(3)16-8-10-17(11-9-16)22-19(24)21-14(4)18-12-20-23(7-2)15(18)5/h8-14H,6-7H2,1-5H3,(H2,21,22,24)
InChIKeyIMJSWIGEOUMVLW-UHFFFAOYSA-N
XLogP4.77
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 19469299
1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 2212322
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
N-[4-[1-(1-ethyl-5-methylpyrazol-4-yl)ethylsulfamoyl]phenyl]acetamide
CID 22209033
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 1297366
1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-(4-butan-2-ylphenyl)-3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677038
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (CID 17298310) is 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea is CCC(C)c1ccc(NC(=S)NC(C)c2cnn(CC)c2C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is IMJSWIGEOUMVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-6-13(3)16-8-10-17(11-9-16)22-19(24)21-14(4)18-12-20-23(7-2)15(18)5/h8-14H,6-7H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 344.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 17298310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).