1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C14H21N3OS — CID 841681

IUPAC1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C14H21N3OS/c1-17(2)12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,19)/t13-/m1/s1
InChIKeyXKWWXQRVBNYOAD-CYBMUJFWSA-N
MW279.41 g/mol
LogP2.22
Rot. Bonds4

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

1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 841681) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID841681
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C14H21N3OS/c1-17(2)12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,19)/t13-/m1/s1
InChIKeyXKWWXQRVBNYOAD-CYBMUJFWSA-N
XLogP2.22
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960126
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4853256
N-[4-(dimethylamino)phenyl]-2-(oxolan-2-yl)acetamide
CID 110696648
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 841681) is 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CN(C)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is XKWWXQRVBNYOAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-17(2)12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,16,19)/t13-/m1/s1.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 841681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).