1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea

C19H28N4OS — CID 126453471

IUPAC1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCc1cccnc1C[C@@H](C)NC(=O)N(CCN(C)C)Cc1ccsc1
InChIInChI=1S/C19H28N4OS/c1-15-6-5-8-20-18(15)12-16(2)21-19(24)23(10-9-22(3)4)13-17-7-11-25-14-17/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,21,24)/t16-/m1/s1
InChIKeyYMXGULQCVYNVSN-MRXNPFEDSA-N
MW360.53 g/mol
LogP3.16
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea

1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 126453471) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea
PubChem CID126453471
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCc1cccnc1C[C@@H](C)NC(=O)N(CCN(C)C)Cc1ccsc1
InChIInChI=1S/C19H28N4OS/c1-15-6-5-8-20-18(15)12-16(2)21-19(24)23(10-9-22(3)4)13-17-7-11-25-14-17/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,21,24)/t16-/m1/s1
InChIKeyYMXGULQCVYNVSN-MRXNPFEDSA-N
XLogP3.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea (CID 126453471) is 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea is Cc1cccnc1C[C@@H](C)NC(=O)N(CCN(C)C)Cc1ccsc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is YMXGULQCVYNVSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-15-6-5-8-20-18(15)12-16(2)21-19(24)23(10-9-22(3)4)13-17-7-11-25-14-17/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea?
1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 360.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 126453471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).