N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide

C23H29FN4O2S — CID 46059468

IUPACN-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
SMILESCOc1cccc(N2CCN(CC3CN(C(=S)Nc4ccc(F)cc4)CCO3)CC2)c1
InChIInChI=1S/C23H29FN4O2S/c1-29-21-4-2-3-20(15-21)27-11-9-26(10-12-27)16-22-17-28(13-14-30-22)23(31)25-19-7-5-18(24)6-8-19/h2-8,15,22H,9-14,16-17H2,1H3,(H,25,31)
InChIKeyUXYLWPBQLARXAW-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.05
Rot. Bonds5

About N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide

N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide (PubChem CID 46059468) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
PubChem CID46059468
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC NameN-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
SMILESCOc1cccc(N2CCN(CC3CN(C(=S)Nc4ccc(F)cc4)CCO3)CC2)c1
InChIInChI=1S/C23H29FN4O2S/c1-29-21-4-2-3-20(15-21)27-11-9-26(10-12-27)16-22-17-28(13-14-30-22)23(31)25-19-7-5-18(24)6-8-19/h2-8,15,22H,9-14,16-17H2,1H3,(H,25,31)
InChIKeyUXYLWPBQLARXAW-UHFFFAOYSA-N
XLogP3.05
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 46060405
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
1-(3-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
CID 10243741
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-cyclopentyl-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-4-methoxybenzamide
CID 42862616
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide
CID 42862609
cyclopropyl-[(2R)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988035
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 46060412
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471
(2,4-difluorophenyl)-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42849221
2-[[(4-fluorobenzoyl)-(2-morpholin-4-ylethyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 42862635

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide (CID 46059468) is N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide is COc1cccc(N2CCN(CC3CN(C(=S)Nc4ccc(F)cc4)CCO3)CC2)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide?
The InChIKey is UXYLWPBQLARXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-29-21-4-2-3-20(15-21)27-11-9-26(10-12-27)16-22-17-28(13-14-30-22)23(31)25-19-7-5-18(24)6-8-19/h2-8,15,22H,9-14,16-17H2,1H3,(H,25,31).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide?
N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide has a molecular weight of 444.58 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 46059468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).