2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C19H27N5OS — CID 8564466

IUPAC2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCCCc1ccc(NC(=S)NCC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H27N5OS/c1-5-6-7-15-8-10-16(11-9-15)21-19(26)20-12-17(25)22-18-13(2)23-24(4)14(18)3/h8-11H,5-7,12H2,1-4H3,(H,22,25)(H2,20,21,26)
InChIKeyDIWFELVHIQUCOI-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.30
Rot. Bonds7

About 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 8564466) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID8564466
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCCCc1ccc(NC(=S)NCC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H27N5OS/c1-5-6-7-15-8-10-16(11-9-15)21-19(26)20-12-17(25)22-18-13(2)23-24(4)14(18)3/h8-11H,5-7,12H2,1-4H3,(H,22,25)(H2,20,21,26)
InChIKeyDIWFELVHIQUCOI-UHFFFAOYSA-N
XLogP3.30
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8998539
1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342932
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19346499
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
CID 17283336
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9152455
N-(4-acetamidophenyl)-2-[ethyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]acetamide
CID 8791575
2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 21041716
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
2-[(4-fluorophenyl)methyl-pentylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86911666

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 8564466) is 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is CCCCc1ccc(NC(=S)NCC(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is DIWFELVHIQUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-5-6-7-15-8-10-16(11-9-15)21-19(26)20-12-17(25)22-18-13(2)23-24(4)14(18)3/h8-11H,5-7,12H2,1-4H3,(H,22,25)(H2,20,21,26).
What are the key properties of 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 373.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 8564466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).