1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea

C14H21N3O2S2 — CID 8600062

IUPAC1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N([C@@H]1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C14H21N3O2S2/c1-11-6-4-5-7-13(11)15-14(20)17(16(2)3)12-8-9-21(18,19)10-12/h4-7,12H,8-10H2,1-3H3,(H,15,20)/t12-/m1/s1
InChIKeyRCUXYONBKILUGX-GFCCVEGCSA-N
MW327.48 g/mol
LogP1.66
Rot. Bonds3

About 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea

1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 8600062) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID8600062
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N([C@@H]1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C14H21N3O2S2/c1-11-6-4-5-7-13(11)15-14(20)17(16(2)3)12-8-9-21(18,19)10-12/h4-7,12H,8-10H2,1-3H3,(H,15,20)/t12-/m1/s1
InChIKeyRCUXYONBKILUGX-GFCCVEGCSA-N
XLogP1.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
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-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-2-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138291
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea (CID 8600062) is 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N([C@@H]1CCS(=O)(=O)C1)N(C)C.
What is the InChIKey of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is RCUXYONBKILUGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11-6-4-5-7-13(11)15-14(20)17(16(2)3)12-8-9-21(18,19)10-12/h4-7,12H,8-10H2,1-3H3,(H,15,20)/t12-/m1/s1.
What are the key properties of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea?
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8600062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).