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

C14H21N3O3S2 — CID 8600073

IUPAC1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N([C@@H]2CCS(=O)(=O)C2)N(C)C)c1
InChIInChI=1S/C14H21N3O3S2/c1-16(2)17(12-7-8-22(18,19)10-12)14(21)15-11-5-4-6-13(9-11)20-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,15,21)/t12-/m1/s1
InChIKeyIVQOYXRZTTWXIH-GFCCVEGCSA-N
MW343.47 g/mol
LogP1.36
Rot. Bonds4

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

1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea (PubChem CID 8600073) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
PubChem CID8600073
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N([C@@H]2CCS(=O)(=O)C2)N(C)C)c1
InChIInChI=1S/C14H21N3O3S2/c1-16(2)17(12-7-8-22(18,19)10-12)14(21)15-11-5-4-6-13(9-11)20-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,15,21)/t12-/m1/s1
InChIKeyIVQOYXRZTTWXIH-GFCCVEGCSA-N
XLogP1.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
CID 5184409
1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
CID 118793325

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea (CID 8600073) is 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N([C@@H]2CCS(=O)(=O)C2)N(C)C)c1.
What is the InChIKey of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is IVQOYXRZTTWXIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-16(2)17(12-7-8-22(18,19)10-12)14(21)15-11-5-4-6-13(9-11)20-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,15,21)/t12-/m1/s1.
What are the key properties of 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea?
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 343.47 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8600073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).