1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea

C20H27N3OS — CID 166367972

IUPAC1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
SMILESCc1cc(C2CC2)ccc1CNC(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C20H27N3OS/c1-14-10-16(15-4-5-15)6-7-17(14)11-21-20(24)22-12-19(23(2)3)18-8-9-25-13-18/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyXCJUNCSOLMECJS-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.04
Rot. Bonds7

About 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea

1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea (PubChem CID 166367972) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
PubChem CID166367972
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
SMILESCc1cc(C2CC2)ccc1CNC(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C20H27N3OS/c1-14-10-16(15-4-5-15)6-7-17(14)11-21-20(24)22-12-19(23(2)3)18-8-9-25-13-18/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyXCJUNCSOLMECJS-UHFFFAOYSA-N
XLogP4.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(4-fluorophenyl)methyl]urea
CID 30606373
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 94202119
2-(2,4-dichlorophenyl)-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
CID 32631221
1-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(pyridin-2-ylmethyl)urea
CID 94027034
1-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 94179516
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 94021429
N-[3-[[2-(dimethylamino)-2-thiophen-3-ylethyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 47041698
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2,5-dimethylbenzamide
CID 42549056
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 32630712
1-(1-acetylpiperidin-4-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161216
1-(1-acetylpiperidin-4-yl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161217
N-[5-[[2-(dimethylamino)-2-thiophen-3-ylethyl]carbamoylamino]-2-methylphenyl]acetamide
CID 55745225

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The IUPAC name of 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea (CID 166367972) is 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea.
What is the SMILES notation for 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The canonical SMILES for 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea is Cc1cc(C2CC2)ccc1CNC(=O)NCC(c1ccsc1)N(C)C.
What is the InChIKey of 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
The InChIKey is XCJUNCSOLMECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14-10-16(15-4-5-15)6-7-17(14)11-21-20(24)22-12-19(23(2)3)18-8-9-25-13-18/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea?
1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea has a molecular weight of 357.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 166367972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).