1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea

C21H26N4O3S — CID 46437745

IUPAC1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cccc(NC(=O)NC(C)C)c3)cc2C1
InChIInChI=1S/C21H26N4O3S/c1-12(2)22-21(28)23-16-6-4-5-14(10-16)19(26)24-25-20(27)18-11-15-9-13(3)7-8-17(15)29-18/h4-6,10-13H,7-9H2,1-3H3,(H,24,26)(H,25,27)(H2,22,23,28)
InChIKeyMMJJJOFLEBTYNC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea

1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea (PubChem CID 46437745) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
PubChem CID46437745
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cccc(NC(=O)NC(C)C)c3)cc2C1
InChIInChI=1S/C21H26N4O3S/c1-12(2)22-21(28)23-16-6-4-5-14(10-16)19(26)24-25-20(27)18-11-15-9-13(3)7-8-17(15)29-18/h4-6,10-13H,7-9H2,1-3H3,(H,24,26)(H,25,27)(H2,22,23,28)
InChIKeyMMJJJOFLEBTYNC-UHFFFAOYSA-N
XLogP3.48
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 37462538
1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea
CID 27516597
(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2499128
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
CID 9152858
N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 110904718
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
1-[3-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46429431
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea (CID 46437745) is 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea is CC1CCc2sc(C(=O)NNC(=O)c3cccc(NC(=O)NC(C)C)c3)cc2C1.
What is the InChIKey of 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea?
The InChIKey is MMJJJOFLEBTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12(2)22-21(28)23-16-6-4-5-14(10-16)19(26)24-25-20(27)18-11-15-9-13(3)7-8-17(15)29-18/h4-6,10-13H,7-9H2,1-3H3,(H,24,26)(H,25,27)(H2,22,23,28).
What are the key properties of 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea?
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea has a molecular weight of 414.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 46437745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).