1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea

C15H22N4OS2 — CID 8659316

IUPAC1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESCc1cccc(NC(=S)NNC(=S)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C15H22N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h3,5,7,12H,4,6,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t12-/m1/s1
InChIKeyIHTZXABZDPRRFP-GFCCVEGCSA-N
MW338.50 g/mol
LogP2.15
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea

1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea (PubChem CID 8659316) has the molecular formula C15H22N4OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
PubChem CID8659316
Molecular FormulaC15H22N4OS2
Molecular Weight338.50 g/mol
Exact Mass338.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESCc1cccc(NC(=S)NNC(=S)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C15H22N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h3,5,7,12H,4,6,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t12-/m1/s1
InChIKeyIHTZXABZDPRRFP-GFCCVEGCSA-N
XLogP2.15
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
N-(2,3-dimethylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 2078790
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea (CID 8659316) is 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea is Cc1cccc(NC(=S)NNC(=S)NC[C@H]2CCCO2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The InChIKey is IHTZXABZDPRRFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h3,5,7,12H,4,6,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t12-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea has a molecular weight of 338.50 g/mol, XLogP of 2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea is sourced from PubChem (CID 8659316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).