1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea

C19H27N5O2S — CID 154853371

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
SMILESCc1cc(C)n(CCCNC(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C19H27N5O2S/c1-12-5-6-16-15(9-12)11-17(27-16)18(25)21-22-19(26)20-7-4-8-24-14(3)10-13(2)23-24/h10-12H,4-9H2,1-3H3,(H,21,25)(H2,20,22,26)
InChIKeyISMWWEXRYBBJGY-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea (PubChem CID 154853371) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
PubChem CID154853371
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
SMILESCc1cc(C)n(CCCNC(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C19H27N5O2S/c1-12-5-6-16-15(9-12)11-17(27-16)18(25)21-22-19(26)20-7-4-8-24-14(3)10-13(2)23-24/h10-12H,4-9H2,1-3H3,(H,21,25)(H2,20,22,26)
InChIKeyISMWWEXRYBBJGY-UHFFFAOYSA-N
XLogP2.72
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97123834
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97156049
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9152530
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 55506674
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103767384

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea (CID 154853371) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea is Cc1cc(C)n(CCCNC(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea?
The InChIKey is ISMWWEXRYBBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12-5-6-16-15(9-12)11-17(27-16)18(25)21-22-19(26)20-7-4-8-24-14(3)10-13(2)23-24/h10-12H,4-9H2,1-3H3,(H,21,25)(H2,20,22,26).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea has a molecular weight of 389.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea is sourced from PubChem (CID 154853371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).