1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

C21H29N3OS2 — CID 9216580

IUPAC1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(N(Cc2cccs2)C(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H29N3OS2/c1-3-23(4-2)17-9-11-18(12-10-17)24(16-20-8-6-14-27-20)21(26)22-15-19-7-5-13-25-19/h6,8-12,14,19H,3-5,7,13,15-16H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyZLPFTLHIMIDKHR-LJQANCHMSA-N
MW403.62 g/mol
LogP4.65
Rot. Bonds8

About 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 9216580) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID9216580
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)c1ccc(N(Cc2cccs2)C(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H29N3OS2/c1-3-23(4-2)17-9-11-18(12-10-17)24(16-20-8-6-14-27-20)21(26)22-15-19-7-5-13-25-19/h6,8-12,14,19H,3-5,7,13,15-16H2,1-2H3,(H,22,26)/t19-/m1/s1
InChIKeyZLPFTLHIMIDKHR-LJQANCHMSA-N
XLogP4.65
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylpropanamide
CID 93174433
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-[4-(diethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098532
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 63291889
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1141423
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
2-(N-ethyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 78826010
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1149986
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3177203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 9216580) is 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is CCN(CC)c1ccc(N(Cc2cccs2)C(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZLPFTLHIMIDKHR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-3-23(4-2)17-9-11-18(12-10-17)24(16-20-8-6-14-27-20)21(26)22-15-19-7-5-13-25-19/h6,8-12,14,19H,3-5,7,13,15-16H2,1-2H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9216580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).