1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea

C16H18N4OS2 — CID 8618425

IUPAC1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
SMILESCOc1ccc(CNC(=S)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N4OS2/c1-21-14-9-7-12(8-10-14)11-17-15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyQTZDDITWDOFALZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.56
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea

1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea (PubChem CID 8618425) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
PubChem CID8618425
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
SMILESCOc1ccc(CNC(=S)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N4OS2/c1-21-14-9-7-12(8-10-14)11-17-15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyQTZDDITWDOFALZ-UHFFFAOYSA-N
XLogP2.56
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.56
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-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea (CID 8618425) is 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea is COc1ccc(CNC(=S)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea?
The InChIKey is QTZDDITWDOFALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-21-14-9-7-12(8-10-14)11-17-15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea has a molecular weight of 346.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea is sourced from PubChem (CID 8618425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).