1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H22N4O2S — CID 8617768

IUPAC1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H22N4O2S/c1-11-4-6-12(7-5-11)16-10-14(20)18-19-15(22)17-9-13-3-2-8-21-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,18,20)(H2,17,19,22)/t13-/m0/s1
InChIKeyCKZDDFNYHVLBMX-ZDUSSCGKSA-N
MW322.43 g/mol
LogP1.08
Rot. Bonds5

About 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8617768) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8617768
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(NCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H22N4O2S/c1-11-4-6-12(7-5-11)16-10-14(20)18-19-15(22)17-9-13-3-2-8-21-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,18,20)(H2,17,19,22)/t13-/m0/s1
InChIKeyCKZDDFNYHVLBMX-ZDUSSCGKSA-N
XLogP1.08
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8654794
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
4-[[2-(3,5-dimethylanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836660
N,N-dimethyl-4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzamide
CID 54840683
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
N,N-diethyl-4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzamide
CID 54834167
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8617768) is 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccc(NCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CKZDDFNYHVLBMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-11-4-6-12(7-5-11)16-10-14(20)18-19-15(22)17-9-13-3-2-8-21-13/h4-7,13,16H,2-3,8-10H2,1H3,(H,18,20)(H2,17,19,22)/t13-/m0/s1.
What are the key properties of 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 322.43 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8617768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).