1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea

C13H20N4O2S2 — CID 8654299

IUPAC1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
SMILESCOCCNC(=S)NNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C13H20N4O2S2/c1-18-8-7-14-12(20)16-17-13(21)15-9-10-3-5-11(19-2)6-4-10/h3-6H,7-9H2,1-2H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyVCQCVXBKXMEWAL-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.68
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea

1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea (PubChem CID 8654299) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
PubChem CID8654299
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
SMILESCOCCNC(=S)NNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C13H20N4O2S2/c1-18-8-7-14-12(20)16-17-13(21)15-9-10-3-5-11(19-2)6-4-10/h3-6H,7-9H2,1-2H3,(H2,14,16,20)(H2,15,17,21)
InChIKeyVCQCVXBKXMEWAL-UHFFFAOYSA-N
XLogP0.68
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
CID 8617417
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea (CID 8654299) is 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea is COCCNC(=S)NNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea?
The InChIKey is VCQCVXBKXMEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-18-8-7-14-12(20)16-17-13(21)15-9-10-3-5-11(19-2)6-4-10/h3-6H,7-9H2,1-2H3,(H2,14,16,20)(H2,15,17,21).
What are the key properties of 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea?
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea has a molecular weight of 328.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea is sourced from PubChem (CID 8654299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).