(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea

C14H17N3OS — CID 21203743

IUPAC(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
SMILESCC(=O)CN1CCC/C1=N/C(=S)Nc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-11(18)10-17-9-5-8-13(17)16-14(19)15-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,19)/b16-13-
InChIKeyFLEVUIJQCGHVBF-SSZFMOIBSA-N
MW275.38 g/mol
LogP2.47
Rot. Bonds3

About (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea

(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea (PubChem CID 21203743) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea.

Molecular Properties

Compound Name(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
PubChem CID21203743
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
SMILESCC(=O)CN1CCC/C1=N/C(=S)Nc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-11(18)10-17-9-5-8-13(17)16-14(19)15-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,19)/b16-13-
InChIKeyFLEVUIJQCGHVBF-SSZFMOIBSA-N
XLogP2.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
CID 88785803
2-(2-phenyliminopyrrolidin-1-yl)acetic acid;hydrochloride
CID 3021820
1-(1-benzylpyrrolidin-2-ylidene)-3-(4-phenylmethoxyphenyl)urea
CID 54326324
3-oxo-N-phenylbutanamide
CID 161275903
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
CID 23908864
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
1-(2-oxopropyl)-2-phenyldiazinan-3-one
CID 105491114
N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
2-[(2Z)-2-carbamoyliminopyrrolidin-1-yl]acetamide;hydrochloride
CID 6448817
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzoic acid
CID 28866702

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea?
The IUPAC name of (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea (CID 21203743) is (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea.
What is the SMILES notation for (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea?
The canonical SMILES for (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea is CC(=O)CN1CCC/C1=N/C(=S)Nc1ccccc1.
What is the InChIKey of (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea?
The InChIKey is FLEVUIJQCGHVBF-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11(18)10-17-9-5-8-13(17)16-14(19)15-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,19)/b16-13-.
What are the key properties of (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea?
(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea has a molecular weight of 275.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea is sourced from PubChem (CID 21203743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).