1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea

C21H28N4O2S2 — CID 4536659

IUPAC1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea
SMILESCCC(CCNC(=S)Nc1ccccc1OC)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C21H28N4O2S2/c1-4-15(23-21(29)25-17-10-6-8-12-19(17)27-3)13-14-22-20(28)24-16-9-5-7-11-18(16)26-2/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,28)(H2,23,25,29)
InChIKeyMAKPHTBUAHJPER-UHFFFAOYSA-N
MW432.62 g/mol
LogP4.15
Rot. Bonds9

About 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea

1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea (PubChem CID 4536659) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea
PubChem CID4536659
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Name1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea
SMILESCCC(CCNC(=S)Nc1ccccc1OC)NC(=S)Nc1ccccc1OC
InChIInChI=1S/C21H28N4O2S2/c1-4-15(23-21(29)25-17-10-6-8-12-19(17)27-3)13-14-22-20(28)24-16-9-5-7-11-18(16)26-2/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,28)(H2,23,25,29)
InChIKeyMAKPHTBUAHJPER-UHFFFAOYSA-N
XLogP4.15
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 40857563
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
CID 3546601
1-(2-ethylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]thiourea
CID 17322071
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea (CID 4536659) is 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea is CCC(CCNC(=S)Nc1ccccc1OC)NC(=S)Nc1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The InChIKey is MAKPHTBUAHJPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-4-15(23-21(29)25-17-10-6-8-12-19(17)27-3)13-14-22-20(28)24-16-9-5-7-11-18(16)26-2/h5-12,15H,4,13-14H2,1-3H3,(H2,22,24,28)(H2,23,25,29).
What are the key properties of 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea?
1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea has a molecular weight of 432.62 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[1-[(2-methoxyphenyl)carbamothioylamino]pentan-3-yl]thiourea is sourced from PubChem (CID 4536659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).