1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea

C19H32N4O4S2 — CID 170374194

IUPAC1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea
SMILESCCC(C)OCOCCNC(=S)Nc1ccc(NC(=S)NCCOCOC)cc1
InChIInChI=1S/C19H32N4O4S2/c1-4-15(2)27-14-26-12-10-21-19(29)23-17-7-5-16(6-8-17)22-18(28)20-9-11-25-13-24-3/h5-8,15H,4,9-14H2,1-3H3,(H2,20,22,28)(H2,21,23,29)
InChIKeyAZDOCHSMDQMLIL-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.67
Rot. Bonds14

About 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea

1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea (PubChem CID 170374194) has the molecular formula C19H32N4O4S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea
PubChem CID170374194
Molecular FormulaC19H32N4O4S2
Molecular Weight444.62 g/mol
Exact Mass444.19
IUPAC Name1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea
SMILESCCC(C)OCOCCNC(=S)Nc1ccc(NC(=S)NCCOCOC)cc1
InChIInChI=1S/C19H32N4O4S2/c1-4-15(2)27-14-26-12-10-21-19(29)23-17-7-5-16(6-8-17)22-18(28)20-9-11-25-13-24-3/h5-8,15H,4,9-14H2,1-3H3,(H2,20,22,28)(H2,21,23,29)
InChIKeyAZDOCHSMDQMLIL-UHFFFAOYSA-N
XLogP2.67
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
CID 149335506
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[4-(ethylsulfamoyl)phenyl]-3-(2-methoxyethyl)thiourea
CID 19680553
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea (CID 170374194) is 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea is CCC(C)OCOCCNC(=S)Nc1ccc(NC(=S)NCCOCOC)cc1.
What is the InChIKey of 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea?
The InChIKey is AZDOCHSMDQMLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S2/c1-4-15(2)27-14-26-12-10-21-19(29)23-17-7-5-16(6-8-17)22-18(28)20-9-11-25-13-24-3/h5-8,15H,4,9-14H2,1-3H3,(H2,20,22,28)(H2,21,23,29).
What are the key properties of 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea?
1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea has a molecular weight of 444.62 g/mol, XLogP of 2.67, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 170374194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).